IngredientID 13338

Cadinen

C10H16

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 12Ingredient: 1Target: 12Links: 24

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13338
Core Entity Id: 17993
Source Entity Count: 1
Preferred Name: Cadinen
Name En
Pubchem Id: 101689766
Smiles Canonical: CC1=CC[C@@H](C(C)C)C=C1
Molecular Formula: C10H16
Molecular Weight: 136.2380
Inchikey: SUSBMOMALMMAGH-ZFWWWQNUSA-N
Inchi: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3
Isomeric Smiles: CC1=C2CC=C(C[C@H]2[C@@H](CC1)C(C)C)C
Cas Id: 30021-74-0
Ob Score: 14.7628
Mol Logp: 3.1648
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 1
Drug Likeness: 0.5190
Polar Surface Area: 0.0000
Molecular Volume: 135.1400
Alogp: 3.2540

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

(1R,4Ar,8As)-1-Isopropyl-7-Methyl-4-Methylene-2,3,4A,5,6,8A-Hexahydro-1H-Naphthalene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(1S,4Ar,8Ar)-1-Isopropyl-7-Methyl-4-Methylene-2,3,4A,5,6,8A-Hexahydro-1H-Naphthalene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Γ-Cadinene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+)-α-Muurolene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(+)-δ-cadinen

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(+)-δ-cadinen

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-ε-cadinene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(-)-G-Cadinene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(-)-g-cadinene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1R,4Ar,8As)-1-Isopropyl-7-Methyl-4-Methylene-2,3,4A,5,6,8A-Hexahydro-1H-Naphthalene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(1R,4aR,8aS)-1-isopropyl-7-methyl-4-methylene-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1S,4Ar,8Ar)-1-Isopropyl-7-Methyl-4-Methylene-2,3,4A,5,6,8A-Hexahydro-1H-Naphthalene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(1S,4aR,8aR)-1-isopropyl-7-methyl-4-methylene-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1r,4ar,8as)-1-isopropyl-7-methyl-4-methylene-2,3,4a,5,6,8a-hexahydro-1h-naphthalene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(1r,4ar,8as)-1-isopropyl-7-methyl-4-methylene-2,3,4a,5,6,8a-hexahydro-1h-naphthalene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(1s,4ar,8ar)-1-isopropyl-7-methyl-4-methylene-2,3,4a,5,6,8a-hexahydro-1h-naphthalene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(1s,4ar,8ar)-1-isopropyl-7-methyl-4-methylene-2,3,4a,5,6,8a-hexahydro-1h-naphthalene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alpha Cadinene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-Amorphene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-Muurolene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-Phellandrene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-amorphene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alpha-amorphene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-cadinene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-muurolene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-muurolene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Alpha-muurolene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alpha-phellandrene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-phellandrene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alphacadinene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cadinen

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cadinene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gamma-cadinene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gamma-cadinene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gamma-muurolene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gamma-muurolene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Naphthalene, 1,2,3,4,4A,5,6,8A-Octahydro-7-Methyl-4-Methylene-1-(1-Methylethyl)-, (1Alpha,4Abeta,8Aalpha)-

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Naphthalene,1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-,(1alpha,4abeta,8aalpha)-

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Naphthalene,1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-,(1alpha,4abeta,8aalpha)-

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

alpha-Cadinene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

alpha-Cadinene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

alpha-Muurolene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

alpha-Phellandrene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

alpha-amorphene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

alpha-phellandrene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

cadinen;α-Cadinene;1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)naphthalene;1,2,4A,5,6,8A-hexahydro--4,7-dimethyl-(1-methylethyl)-naphthalene;muurolene;1,2,4a,5,6,8a- hexhydro- 4,7- dimethyl- 1-(1- methylethyl)-(1alpha 4a． alpha．,8a alpha． )- naphthalene;alpha cadinene;α-muurolene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

gamma-Cadinene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

gamma-Cadinene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

gamma-muurolene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Γ-Muurolene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Δ-cadinene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Δ-cadinene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Τ-muurolene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Τ-muurolene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

α-Muurolene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

δ-Cadinene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

三七

Role

TCM_name

Source

TCMBank

Preferred

Name

人参

Role

TCM_name

Source

TCMBank

Preferred

Name

息县

Role

TCM_name

Source

TCMBank

Preferred

Name

枇杷叶

Role

TCM_name

Source

TCMBank

Preferred

Name

枸橼; 宽叶羌活; 干姜; 木香; 橘皮; 欧亚甘草; 郁金; 独活

Role

TCM_name

Source

TCMBank

Preferred

Name

牡蒿

Role

TCM_name

Source

TCMBank

Preferred

Name

石荠苎

Role

TCM_name

Source

TCMBank

Preferred

Name

花椒

Role

TCM_name

Source

TCMBank

Preferred

Name

荠菜

Role

TCM_name

Source

TCMBank

Preferred

Name

青蒿

Role

TCM_name

Source

TCMBank

Preferred

Name

香薷

Role

TCM_name

Source

TCMBank

Preferred

Name

高良姜

Role

TCM_name

Source

TCMBank

Preferred

Name

黄花蒿;人参;藿香

Role

TCM_name

Source

TCMBank

Preferred

Name

黄蒿

Role

TCM_name

Source

TCMBank

Preferred

Name

GAO LIANG JIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

HUANG HAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

HUANG HUA HAO;REN SHEN;HUO XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

JU YUAN; KUAN YE QIANG HUO; GAN JIANG; MU XIANG; JU PI; OU YA GAN CAO; YU JIN; DU HUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

MU HAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

PI PA YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

REN SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

SAN QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

SHI JI NING

Role

TCM_name2

Source

TCMBank

Preferred

Name

XI XIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Zanthoxylum bungeanum

Role

TCM_name2

Source

TCMBank

Preferred

Name

Zanthoxylum schinifolium; Zanthoxylum bungeanum

Role

TCM_name2

Source

TCMBank

Preferred

Name

Artemisia annua

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Capsella bursapastoris

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Common St. Paulswort

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Ginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Japanese Wormwood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Lesser Galangal

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Loquat Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Medicinal Citron; Forbes Notopterygium; Common Ginger Dried Rhizome; Common AuckIandia (Costustoot); Tangerine Pericarp; Typical Licorice*; Aromatic Turmeric; DoubIeteeth Pubescent AngeIica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Mosla chinensis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Pricklyash peel

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Sanchi

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Scabrous Mosla

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Sweet Wormwood;Ginseng;Wrinkled Gianthyssop

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Virgate Wormwood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-alpha-amorphene

Role

alias

Source

HERB_v2

Preferred

Name

(+)-alpha-amorphene

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-alpha-cadinene

Role

alias

Source

HERB_v2

Preferred

Name

(+)-alpha-muurolene

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-alpha-muurolene

Role

alias

Source

HERB_v2

Preferred

Name

(+)-gamma-cadinene

Role

alias

Source

HERB_v2

Preferred

Name

(+)-gamma-cadinene

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-gamma-muurolene

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-alpha-Cadinene

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,4aR,8aS)-1-Isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4aR,8aS)-1-Isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,4aR,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

Role

alias

Source

TCMBank

Preferred

Name

(1R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,4aS,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4aS,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4aR,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

Role

alias

Source

TCMBank

Preferred

Name

(1S,4aR,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4aR,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4aS,8aR)-1-isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4aS,8aR)-1-isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4aS,8aR)-7-methyl-4-methylene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4aS,8aR)-7-methyl-4-methylene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4aS,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4aS,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

(1alpha,4aalpha,8aalpha)-Naphthalene, 1,2,3,4,4abeta,5,6.8abeta-octahydro-1beta-isopropyl-7-methyl-4-methylene-

Role

alias

Source

itcmdb_public

Preferred

Name

(1alpha,4aalpha,8aalpha)-Naphthalene, 1,2,3,4,4abeta,5,6.8abeta-octahydro-1beta-isopropyl-7-methyl-4-methylene-

Role

alias

Source

HERB_v2

Preferred

Name

(R)-gamma-cadinene

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-gamma-cadinene

Role

alias

Source

HERB_v2

Preferred

Name

.gamma.-Muurolene

Role

alias

Source

HERB_v2

Preferred

Name

1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-

Role

alias

Source

HERB_v2

Preferred

Name

1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

1-Isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene-, (1.alpha.,4a.alpha.,8a.alpha.)-

Role

alias

Source

HERB_v2

Preferred

Name

1-Isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene-, (1.alpha.,4a.alpha.,8a.alpha.)-

Role

alias

Source

itcmdb_public

Preferred

Name

10208-80-7

Role

alias

Source

HERB_v2

Preferred

Name

10208-80-7

Role

alias

Source

itcmdb_public

Preferred

Name

11044-40-9

Role

alias

Source

itcmdb_public

Preferred

Name

11044-40-9

Role

alias

Source

HERB_v2

Preferred

Name

1460-97-5

Role

alias

Source

itcmdb_public

Preferred

Name

1460-97-5

Role

alias

Source

HERB_v2

Preferred

Name

17627-24-6

Role

alias

Source

HERB_v2

Preferred

Name

17627-24-6

Role

alias

Source

itcmdb_public

Preferred

Name

195FU8L66T

Role

alias

Source

HERB_v2

Preferred

Name

195FU8L66T

Role

alias

Source

itcmdb_public

Preferred

Name

20085-19-2

Role

alias

Source

itcmdb_public

Preferred

Name

20085-19-2

Role

alias

Source

HERB_v2

Preferred

Name

24406-05-1

Role

alias

Source

HERB_v2

Preferred

Name

24406-05-1

Role

alias

Source

itcmdb_public

Preferred

Name

2GHT32E0JU

Role

alias

Source

HERB_v2

Preferred

Name

2GHT32E0JU

Role

alias

Source

itcmdb_public

Preferred

Name

30021-74-0

Role

alias

Source

itcmdb_public

Preferred

Name

30021-74-0

Role

alias

Source

HERB_v2

Preferred

Name

31983-22-9

Role

alias

Source

HERB_v2

Preferred

Name

31983-22-9

Role

alias

Source

itcmdb_public

Preferred

Name

39029-41-9

Role

alias

Source

HERB_v2

Preferred

Name

39029-41-9

Role

alias

Source

itcmdb_public

Preferred

Name

4-Isopropyl-1-methyl-1,5-cyclohexadiene

Role

alias

Source

HERB_v2

Preferred

Name

4-Isopropyl-1-methyl-1,5-cyclohexadiene

Role

alias

Source

itcmdb_public

Preferred

Name

483-74-9

Role

alias

Source

itcmdb_public

Preferred

Name

483-74-9

Role

alias

Source

HERB_v2

Preferred

Name

5-Isopropyl-2-methyl-1,3-cyclohexadiene

Role

alias

Source

HERB_v2

Preferred

Name

5-Isopropyl-2-methyl-1,3-cyclohexadiene

Role

alias

Source

itcmdb_public

Preferred

Name

99-83-2

Role

alias

Source

itcmdb_public

Preferred

Name

99-83-2

Role

alias

Source

HERB_v2

Preferred

Name

Amorphene

Role

alias

Source

HERB_v2

Preferred

Name

Amorphene

Role

alias

Source

itcmdb_public

Preferred

Name

B1-Cadinene

Role

alias

Source

itcmdb_public

Preferred

Name

B1-Cadinene

Role

alias

Source

HERB_v2

Preferred

Name

C20273

Role

alias

Source

itcmdb_public

Preferred

Name

C20273

Role

alias

Source

HERB_v2

Preferred

Name

CADINENE, .GAMMA.-, (-)-

Role

alias

Source

itcmdb_public

Preferred

Name

CADINENE, .GAMMA.-, (-)-

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:180496

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:180496

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:63203

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:63203

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:64798

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:64798

Role

alias

Source

HERB_v2

Preferred

Name

Cadina-4,9-diene, (-)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cadina-4,9-diene, (-)-

Role

alias

Source

HERB_v2

Preferred

Name

D-gamma-cadinene

Role

alias

Source

HERB_v2

Preferred

Name

D-gamma-cadinene

Role

alias

Source

itcmdb_public

Preferred

Name

D2ZGB75M36

Role

alias

Source

itcmdb_public

Preferred

Name

D2ZGB75M36

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID701475932

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID701475932

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID401017737

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID401017737

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID40865938

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID40865938

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID601020740

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID601020740

Role

alias

Source

HERB_v2

Preferred

Name

Dihydro-p-cymene

Role

alias

Source

HERB_v2

Preferred

Name

Dihydro-p-cymene

Role

alias

Source

itcmdb_public

Preferred

Name

Ginseng

Role

alias

Source

TCMBank

Preferred

Name

L2F6RNG65D

Role

alias

Source

HERB_v2

Preferred

Name

L2F6RNG65D

Role

alias

Source

itcmdb_public

Preferred

Name

Menthadiene

Role

alias

Source

itcmdb_public

Preferred

Name

Menthadiene

Role

alias

Source

HERB_v2

Preferred

Name

Muurolene

Role

alias

Source

itcmdb_public

Preferred

Name

Muurolene

Role

alias

Source

HERB_v2

Preferred

Name

Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1.alpha.,4a.alpha.,8a.alpha.)-

Role

alias

Source

HERB_v2

Preferred

Name

Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1.alpha.,4a.alpha.,8a.alpha.)-

Role

alias

Source

itcmdb_public

Preferred

Name

Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1R,4aR,8aS)-rel-

Role

alias

Source

itcmdb_public

Preferred

Name

Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1R,4aR,8aS)-rel-

Role

alias

Source

HERB_v2

Preferred

Name

Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4aalpha,8aalpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4aalpha,8aalpha))-

Role

alias

Source

HERB_v2

Preferred

Name

Naphthalene,1,2,4a,5,6,8a-

Role

alias

Source

HERB_v2

Preferred

Name

Naphthalene,1,2,4a,5,6,8a-

Role

alias

Source

itcmdb_public

Preferred

Name

Q27133437

Role

alias

Source

HERB_v2

Preferred

Name

Q27133437

Role

alias

Source

itcmdb_public

Preferred

Name

Q67880158

Role

alias

Source

HERB_v2

Preferred

Name

Q67880158

Role

alias

Source

itcmdb_public

Preferred

Name

QMAYBMKBYCGXDH-KFWWJZLASA-N

Role

alias

Source

itcmdb_public

Preferred

Name

QMAYBMKBYCGXDH-KFWWJZLASA-N

Role

alias

Source

HERB_v2

Preferred

Name

REN SHEN

Role

alias

Source

TCMBank

Preferred

Name

Rel-(1R,4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)naphthalene

Role

alias

Source

HERB_v2

Preferred

Name

Rel-(1R,4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)naphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-195FU8L66T

Role

alias

Source

HERB_v2

Preferred

Name

UNII-195FU8L66T

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-D2ZGB75M36

Role

alias

Source

HERB_v2

Preferred

Name

UNII-D2ZGB75M36

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-L2F6RNG65D

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-L2F6RNG65D

Role

alias

Source

HERB_v2

Preferred

Name

UNII-X650G04I0A

Role

alias

Source

HERB_v2

Preferred

Name

UNII-X650G04I0A

Role

alias

Source

itcmdb_public

Preferred

Name

WRHGORWNJGOVQY-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

WRHGORWNJGOVQY-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

X650G04I0A

Role

alias

Source

itcmdb_public

Preferred

Name

X650G04I0A

Role

alias

Source

HERB_v2

Preferred

Name

Zizanene

Role

alias

Source

HERB_v2

Preferred

Name

Zizanene

Role

alias

Source

itcmdb_public

Preferred

Name

[1.alpha.,4a.alpha.,8a.alpha.]-Naphthalene,1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-[1-methylethyl]

Role

alias

Source

HERB_v2

Preferred

Name

[1.alpha.,4a.alpha.,8a.alpha.]-Naphthalene,1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-[1-methylethyl]

Role

alias

Source

itcmdb_public

Preferred

Name

a-muuroladiene

Role

alias

Source

itcmdb_public

Preferred

Name

a-muuroladiene

Role

alias

Source

HERB_v2

Preferred

Name

alpha Phellandrene

Role

alias

Source

itcmdb_public

Preferred

Name

alpha Phellandrene

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Fellandrene

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Fellandrene

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-muuroladiene

Role

alias

Source

HERB_v2

Preferred

Name

alpha-muuroladiene

Role

alias

Source

itcmdb_public

Preferred

Name

epi-muurolene

Role

alias

Source

HERB_v2

Preferred

Name

epi-muurolene

Role

alias

Source

itcmdb_public

Preferred

Name

p-Mentha-1,5-diene

Role

alias

Source

itcmdb_public

Preferred

Name

p-Mentha-1,5-diene

Role

alias

Source

HERB_v2

Preferred

Name

tau-muurolene

Role

alias

Source

itcmdb_public

Preferred

Name

tau-muurolene

Role

alias

Source

HERB_v2

Preferred

Name

α-amorphene

Role

alias

Source

TCMBank

Preferred

Name

γ- Cadinene

Role

alias

Source

TCMBank

Preferred

Name

δ- cadinene

Role

alias

Source

HERB_v2

Preferred

Name

δ- cadinene

Role

alias

Source

itcmdb_public

Preferred

Name

人参

Role

alias

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

17.温里药(11-13)

Role

level1_name

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

interior-warming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.利水消肿药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

5.清虚热药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

deficiency heatclearing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

water-draining and swelling-dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1R,4Ar,8As)-1-Isopropyl-7-Methyl-4-Methylene-2,3,4A,5,6,8A-Hexahydro-1H-Naphthalene(1S,4Ar,8Ar)-1-Isopropyl-7-Methyl-4-Methylene-2,3,4A,5,6,8A-Hexahydro-1H-NaphthaleneΓ-Cadinene(+)-α-Muurolene(+)-δ-cadinen(+)-ε-cadinene(-)-G-CadineneAlpha CadineneAlpha-AmorpheneAlpha-MuuroleneAlpha-PhellandreneAlpha-cadineneAlphacadineneCadineneGamma-cadineneGamma-muuroleneNaphthalene, 1,2,3,4,4A,5,6,8A-Octahydro-7-Methyl-4-Methylene-1-(1-Methylethyl)-, (1Alpha,4Abeta,8Aalpha)-Naphthalene,1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-,(1alpha,4abeta,8aalpha)-cadinen;α-Cadinene;1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)naphthalene;1,2,4A,5,6,8A-hexahydro--4,7-dimethyl-(1-methylethyl)-naphthalene;muurolene;1,2,4a,5,6,8a- hexhydro- 4,7- dimethyl- 1-(1- methylethyl)-(1alpha 4a． alpha．,8a alpha． )- naphthalene;alpha cadinene;α-muuroleneΓ-MuuroleneΔ-cadineneΤ-muuroleneα-Muurolene三七人参息县枇杷叶枸橼; 宽叶羌活; 干姜; 木香; 橘皮; 欧亚甘草; 郁金; 独活牡蒿石荠苎花椒荠菜青蒿香薷高良姜黄花蒿;人参;藿香黄蒿GAO LIANG JIANGHUANG HAOHUANG HUA HAO;REN SHEN;HUO XIANGJU YUAN; KUAN YE QIANG HUO; GAN JIANG; MU XIANG; JU PI; OU YA GAN CAO; YU JIN; DU HUOMU HAOPI PA YEREN SHENSAN QISHI JI NINGXI XIANZanthoxylum bungeanumZanthoxylum schinifolium; Zanthoxylum bungeanumArtemisia annuaCapsella bursapastorisCommon St. PaulswortGinsengJapanese WormwoodLesser GalangalLoquat LeafMedicinal Citron; Forbes Notopterygium; Common Ginger Dried Rhizome; Common AuckIandia (Costustoot); Tangerine Pericarp; Typical Licorice*; Aromatic Turmeric; DoubIeteeth Pubescent AngeIicaMosla chinensisPricklyash peelSanchiScabrous MoslaSweet Wormwood;Ginseng;Wrinkled GianthyssopVirgate Wormwood(+)-alpha-amorphene(+)-alpha-cadinene(+)-alpha-muurolene(+)-gamma-cadinene(+)-gamma-muurolene(-)-alpha-Cadinene(1R,4aR,8aS)-1-Isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene(1R,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene(1R,4aR,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene(1R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene(1R,4aS,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene(1S,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene(1S,4aR,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene(1S,4aS,8aR)-1-isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene(1S,4aS,8aR)-7-methyl-4-methylene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene(1S,4aS,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene(1alpha,4aalpha,8aalpha)-Naphthalene, 1,2,3,4,4abeta,5,6.8abeta-octahydro-1beta-isopropyl-7-methyl-4-methylene-(R)-gamma-cadinene.gamma.-Muurolene1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-1-Isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene-, (1.alpha.,4a.alpha.,8a.alpha.)-10208-80-711044-40-91460-97-517627-24-6195FU8L66T20085-19-224406-05-12GHT32E0JU30021-74-031983-22-939029-41-94-Isopropyl-1-methyl-1,5-cyclohexadiene483-74-95-Isopropyl-2-methyl-1,3-cyclohexadiene99-83-2AmorpheneB1-CadineneC20273CADINENE, .GAMMA.-, (-)-CHEBI:180496CHEBI:63203CHEBI:64798Cadina-4,9-diene, (-)-D-gamma-cadineneD2ZGB75M36DTXCID701475932DTXSID401017737DTXSID40865938DTXSID601020740Dihydro-p-cymeneL2F6RNG65DMenthadieneMuuroleneNaphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1.alpha.,4a.alpha.,8a.alpha.)-Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1R,4aR,8aS)-rel-Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4aalpha,8aalpha))-Naphthalene,1,2,4a,5,6,8a-Q27133437Q67880158QMAYBMKBYCGXDH-KFWWJZLASA-NRel-(1R,4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)naphthaleneUNII-195FU8L66TUNII-D2ZGB75M36UNII-L2F6RNG65DUNII-X650G04I0AWRHGORWNJGOVQY-UHFFFAOYSA-NX650G04I0AZizanene[1.alpha.,4a.alpha.,8a.alpha.]-Naphthalene,1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-[1-methylethyl]a-muuroladienealpha Phellandrenealpha-Fellandrenealpha-muuroladieneepi-muurolenep-Mentha-1,5-dienetau-muuroleneα-amorpheneγ- Cadineneδ- cadinene1.解表药(28-28)17.温里药(11-13)2.清热药(64-64)4.利水渗湿药(27-27)dampness-resolving medicinalexterior-releasing medicinalheat-clearing medicinalinterior-warming medicinal1.利水消肿药(11-11)1.发散风寒药(16-16)5.清虚热药(5-5)deficiency heatclearing medicinalwater-draining and swelling-dispersing medicinalwind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

1460-97-524406-05-130021-74-039029-41-9483-75-0523-47-799-83-2

Herb

HBIN000559HBIN000638HBIN000639HBIN000640HBIN003117HBIN003261HBIN015362HBIN015420HBIN015421HBIN015613HBIN015645HBIN016404HBIN019245HBIN019251HBIN019252HBIN027100HBIN027110HBIN027152HBIN027402HBIN032809HBIN036044HBIN036311HBIN039426HBIN040305HBIN049105HBIN049154HBIN049209HBIN049210HBIN049228HBIN049244

Npass

NPC110789NPC150329NPC15482NPC157414NPC220860NPC22484NPC239189NPC266708NPC45727NPC49471NPC95603

Tcmid

1513223436245402495625057278602849285128522853287463257732688337353421534287343233434735225352273523235266353123534236213394413986641563416354256242854

Tcmsp

MOL000489MOL000927MOL001123MOL001180MOL003126MOL003534MOL003556MOL003937MOL004056MOL004724MOL004727MOL006286MOL006287MOL008754MOL008940

Sym Map

SMIT00429SMIT00536SMIT00572SMIT01748SMIT02359SMIT02397SMIT03083SMIT03592SMIT03639SMIT05259SMIT05592SMIT05937SMIT06038SMIT06588SMIT07931SMIT14545SMIT17159SMIT18646SMIT19660

Tcm Id

1434815288175711827194812006821426214882267723529244552452924914187419460346888690069576971

Pub Chem

10168976612306046123060471230604812306049123060521231302015094303285364323086432404746092313

Tcmbank

TCMBANKIN006905TCMBANKIN008076TCMBANKIN009104TCMBANKIN013540TCMBANKIN014191TCMBANKIN018425TCMBANKIN025472TCMBANKIN037084TCMBANKIN038532TCMBANKIN038671TCMBANKIN039914TCMBANKIN040081TCMBANKIN044378TCMBANKIN050192TCMBANKIN050548TCMBANKIN051202TCMBANKIN053849TCMBANKIN054252TCMBANKIN055293TCMBANKIN056708TCMBANKIN056922TCMBANKIN057038TCMBANKIN059960TCMBANKIN059962TCMBANKIN059974TCMBANKIN060004

Etcm Ingredient

(+)-α-Muurolene(+)-γ-cadinene(+)-δ-Cadinene(+)-ε-cadinene(-)-cadinene(-)-δ-cadineneAlpha-muuroleneMuurolenealpha-Cadinenealpha-phellandrenegamma-Cadineneα-muuroleneβ-muuroleneγ-Cadineneγ-Muuroleneδ-Cadineneε-Cadineneω-cadinene

Itcmdb Generated

ITX-INGREDIENT-11B68EE27AE0ITX-INGREDIENT-140C64EB588FITX-INGREDIENT-1629D63EA86AITX-INGREDIENT-17D4DD0D59FBITX-INGREDIENT-1BF5D39D8B4FITX-INGREDIENT-228375EE672DITX-INGREDIENT-26F1BEA2D740ITX-INGREDIENT-2B42B38E1A7BITX-INGREDIENT-36F105F4B8FFITX-INGREDIENT-397F1E180FC9ITX-INGREDIENT-39CFEA1002FCITX-INGREDIENT-4136703AA56DITX-INGREDIENT-47E878A35177ITX-INGREDIENT-4A14BBEC80D3ITX-INGREDIENT-4BE4735CADEEITX-INGREDIENT-560074214506ITX-INGREDIENT-64AA33985E2FITX-INGREDIENT-6F8BF1342F8DITX-INGREDIENT-85D5C98BD91CITX-INGREDIENT-8854CD4520C3ITX-INGREDIENT-96305F3F82C7ITX-INGREDIENT-9C153D289A26ITX-INGREDIENT-A1CDFD501076ITX-INGREDIENT-B30AF8E4DD82ITX-INGREDIENT-B6B61C8254C3ITX-INGREDIENT-B75E12A66864ITX-INGREDIENT-B881C0A34FD7ITX-INGREDIENT-C3964D004DE6ITX-INGREDIENT-CCCA57A9C44CITX-INGREDIENT-D63BA6B22751ITX-INGREDIENT-DC0CC15CF7FEITX-INGREDIENT-DD1D594370CBITX-INGREDIENT-E4015999F7F9ITX-INGREDIENT-E6AF0AA6034AITX-INGREDIENT-E8CC094DB075ITX-INGREDIENT-EA9F78100B74ITX-INGREDIENT-F6F9AB516F24ITX-INGREDIENT-FC24BFDFB30AITX-INGREDIENT-FD626053536B

Attributes

Merged source attributes and domain-specific metadata.

3.121923.240223.506893.64022

2.240622.241682.280522.52082

Bic

0.777040.840990.870830.87297

Cic

0.199990.266660.399990.66666

Phi

2.310753.04117

Sic

0.829360.897610.931740.93979

Log D

3.2544.7444.798

Sc 0

1015

Sc 1

1016

Sc 2

1323

Type

Other ingredients

Alog P

3.2544.7444.798

Chi 0

10.99967.56047

Chi 1

4.698377.09222

Chi 2

4.263966.70843

In Ch I

InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,10,13,15H,6-9H2,1-4H3/t13-,15-/m0/s1InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m1/s1InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m1/s1InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m1/s1InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1

Mol Wt

136.238204.3569999999999204.357

Pmi X

101.285101.286103.554108.373108.38108.43119.636219.636719.63791.806399.169799.688

Cas Id

30021-74-0

Energy

1.131.171.6910.6210.7310.8226.296.157.637.878.388.56

Sc 3 C

Sc 3 P

1430

Smiles

C([H])([H])([H])C1=C([H])C([H])([H])[C@]([H])(C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H]C([H])([H])([H])C1=C([H])[C@]2([H])[C@@]([H])(C(C([H])([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])=C([H])[H])C([H])([H])C1([H])[H]C([H])([H])([H])C1=C([H])[C@]2([H])[C@]([H])(C(C([H])([H])[H])=C([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]C1([H])([H])C(=C([H])[H])[C@]([H])(C([H])([H])C([H])([H])C(C([H])([H])[H])=C2[H])[C@]2([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]C1([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])=C1C([H])([H])[H]C1([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])=C1C([H])([H])[H]C1([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])=C(C([H])([H])[H])C1([H])[H]C1([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]2([H])C(=C([H])[H])C1([H])[H]C1([H])=C(C([H])([H])[H])C([H])=C([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]C1([H])=C(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C(C([H])([H])[H])=C2[H])[C@]2([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]C1([H])=C(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C2([H])[H])[C@]2([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]C1([H])=C([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C1C([H])([H])[H]CC1=C2CC=C(CC2C(CC1)C(C)C)CCC1=CC2C(CC1)C(=C)CCC2C(C)CCC1=CC2C(CC1)C(=CCC2C(C)C)CCC1=CCC(C=C1)C(C)CCC1=CCC2C(C1)C(CC=C2C)C(C)C

Zagreb

4678

37 Flag

Chi 3 C

0.788671.26595

Chi 3 P

3.003325.30976

Chi V 0

10.422310.58547.09385

Chi V 1

4.048546.415526.432356.44254

Chi V 2

3.450835.827255.840335.85236

C Count

1015

Kappa 1

11.48448.1

Kappa 2

3.408284.47258

Kappa 3

2.242.28571

Mol Log P

3.1648000000000024.5811000000000044.725200000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1v1,v2v2

Alog P Mr

47.81967.52568.598

Chi 3 Ch

Dipole X

-0.00001-1e-050

Dipole Y

-0.00001-1e-050

Dipole Z

-0.00001-1e-050

Iac Mean

0.96123

In Ch Ikey

OGLDWXZKYODSOB-UHFFFAOYSA-NQMAYBMKBYCGXDH-KFWWJZLASA-NQMAYBMKBYCGXDH-KKUMJFAQSA-NQMAYBMKBYCGXDH-QLFBSQMISA-NQMAYBMKBYCGXDH-ZNMIVQPWSA-NSUSBMOMALMMAGH-ZFWWWQNUSA-NWRHGORWNJGOVQY-KKUMJFAQSA-NWRHGORWNJGOVQY-QLFBSQMISA-NWRHGORWNJGOVQY-RBSFLKMASA-NWRHGORWNJGOVQY-UHFFFAOYSA-NWRHGORWNJGOVQY-ZNMIVQPWSA-N

Is Chiral

Ob Score

14.7628429614.762843;19.497548;18.72794;17.24368214.76315.65056415.6505642615.65117.1182750417.2436817917.24368179;19.4975480818.727939618.72819.80219.80249920.20820.2083102120.20831;21.52533920.28663420.2866342820.28721.34764621.3476463721.34821.52521.5253390123.40223.4023785523.402379

Suppress

Tcm Name

三七人参息县枇杷叶枸橼; 宽叶羌活; 干姜; 木香; 橘皮; 欧亚甘草; 郁金; 独活牡蒿石荠苎花椒茵陈荠菜青蒿香薷高良姜黄花蒿;人参;藿香黄蒿

Admet Bbb

0.8521.3121.329

Chi V 3 C

0.636081.046841.069161.09414

Chi V 3 P

2.17464.438814.465114.49785

Es Sum D O

Es Sum T N

E Adj Equ

173.92582.6746

E Adj Mag

122.211254.084

Hba Count

Hbd Count

Iac Total

24.992137.4882

Jurs Rasa

Jurs Rncg

0.115190.115820.131870.15271

Jurs Rncs

2.853392.937313.227563.300983.384914.352324.499864.647397.134857.835597.8993

Jurs Rpcg

Jurs Rpcs

Jurs Rpsa

Jurs Sasa

301.908308.429308.67378.23382.336383.544384.993386.2386.925388.857

Jurs Tasa

301.908308.429308.67378.23382.336383.544384.993386.2386.925388.857

Jurs Tpsa

Num Atoms

1015

Num Bonds

1016

Num Rings

Shadow Xy

43.939643.940343.94155.759759.311960.07560.152860.154763.988564.189764.190664.308

Shadow Xz

30.249530.249730.250432.525632.526132.538932.926835.878335.896135.896338.994939.2842

Shadow Yz

19.123919.124319.124730.882530.960730.961230.982233.760436.583236.677236.678939.856

Shadow Nu

1.644541.776231.910331.910611.910682.360392.36042.360412.45072.450712.471992.50991

Tcm Name2

Artemisia scopariaGAO LIANG JIANGHUANG HAOHUANG HUA HAO;REN SHEN;HUO XIANGJU YUAN; KUAN YE QIANG HUO; GAN JIANG; MU XIANG; JU PI; OU YA GAN CAO; YU JIN; DU HUO MU HAOPI PA YEREN SHENSAN QISHI JI NINGXI XIANZanthoxylum bungeanumZanthoxylum schinifolium; Zanthoxylum bungeanum

V Adj Equ

132.75772.1928

V Adj Mag

16086.4386

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/香薷/structure/alpha-cadinene.mol2/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/香薷/structure/alpha-phellandrene.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/Alpha-Muurolene.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/gamma-cadinene.mol2; /TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/gamma-cadinene.mol2/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/gamma-cadinene.mol2/TCM_database/2003_3d_all/1054.mol2/TCM_database/2003_3d_all/1056.mol2/TCM_database/2003_3d_all/1060.mol2/TCM_database/2003_3d_all/6095.mol2/TCM_database/2003_3d_all/6760.mol2/TCM_database/2007_3d_all/02849.mol2/TCM_database/2007_3d_all/02850.mol2/TCM_database/2007_3d_all/02851.mol2/TCM_database/2007_3d_all/02852.mol2/TCM_database/2007_3d_all/02853.mol2/TCM_database/2007_3d_all/15140.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/荠菜/structure/alpha-phellandrene.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/gamma-muurolene.mol2

Reference

22, 15212, 6, 6602, 660265866066, 6586, 660

Chi V 3 Ch

Dipole Mag

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

10.98017.58548

Kappa 2 Am

3.046284.15457

Kappa 3 Am

1.995252.04417

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

04.288

Es Sum Dds N

Es Sum Ds Ch

2.5584.9595.0796.887

Es Sum Dss C

1.4133.1363.275

Es Sum S Ch3

6.7227.0619.4089.428

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-301.908-308.429-308.671-378.23-382.336-383.544-384.993-386.2-386.925-388.857

Jurs Dpsa 3

16.880517.239217.292318.951719.384919.467219.551320.246421.083121.333921.417821.496

Jurs Fnsa 1

Jurs Fnsa 2

-0.53016-0.73337-0.73727-0.75461

Jurs Fnsa 3

-0.0501-0.05011-0.05028-0.05041-0.05243-0.05497-0.0558-0.05584-0.05585-0.0559-0.05592-0.05603

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

301.908308.429308.67378.23382.336383.544384.993386.2386.925388.857

Jurs Pnsa 2

-160.057-163.514-163.642-277.379-283.224-283.756-284.733-285.173-288.512-289.424-290.517

Jurs Pnsa 3

-16.8805-17.2392-17.2923-18.9517-19.3849-19.4672-19.5513-20.2464-21.0831-21.3339-21.4178-21.496

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

143.058146.181147.106148.219149.151149.711151.2191.148395.128495.2775

Jurs Wnsa 2

-104.913-109.381-109.792-109.964-110.309-110.891-111.007-111.847-48.3225-50.4325-50.5115

Jurs Wnsa 3

-5.09635-5.31706-5.33763-7.16809-7.50051-7.51823-7.60267-7.81915-8.08629-8.15671-8.21466-8.27581

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Tcm Name En

Artemisia annuaCapsella bursapastorisCommon St. PaulswortGinsengJapanese WormwoodLesser GalangalLoquat Leaf Medicinal Citron; Forbes Notopterygium; Common Ginger Dried Rhizome; Common AuckIandia (Costustoot); Tangerine Pericarp; Typical Licorice*; Aromatic Turmeric; DoubIeteeth Pubescent AngeIicaMosla chinensisPricklyash peelSanchiScabrous MoslaSweet Wormwood;Ginseng;Wrinkled Gianthyssop Virgate Wormwood Virgate wormwood herb

Level1 Name

1.解表药(28-28)17.温里药(11-13)2.清热药(64-64)4.利水渗湿药(27-27)

Level2 Name

1.利水消肿药(11-11)1.发散风寒药(16-16)3.利水退黄药(5-5)5.清虚热药(5-5)

Admet Psa 2 D

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

1.2363.9574.0045.29

Es Sum Ss Nh2

Es Sum Sss Ch

1.5733.3313.3993.545

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.2544.7444.798

Admet Ext Ppb

-0.1526511.48831.952142.48521

Drug Likeness

0.5190.5420.548

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

123

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

1624

Num Ring Bonds

116

Organic Count

1015

Rad Of Gyration

1.471811.471841.471851.774241.79271.810831.810851.810881.844271.846551.846561.8611

Shadow Xyfrac

0.573870.607050.607450.634960.63730.637750.648740.754

Shadow Xzfrac

0.664910.682890.692590.735230.762820.766480.76923

Shadow Yzfrac

0.641960.660640.691350.692810.753330.76870.77460.77648

Strain Energy

0.050.070.10.8511.191.41.431.481.496.02

Es Count Ss Ch2

134

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

136.125204.188

Molecular Sasa

332.313414.216415.184

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.071110.222310.225810.38379.754729.842829.846069.846179.854599.85469.85469

Shadow Ylength

10.054110.057210.05765.913515.91365.913659.275089.645649.710859.8539.853089.96061

Shadow Zlength

4.136654.137074.171144.171184.174954.174974.175025.263015.263865.263885.669926.05674

Level1 Name En

dampness-resolving medicinalexterior-releasing medicinalheat-clearing medicinalinterior-warming medicinal

Level2 Name En

deficiency heatclearing medicinalwater-draining and anti-icteric medicinalwater-draining and swelling-dispersing medicinalwind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

CC1=C2CC=C(C[C@H]2[C@@H](CC1)C(C)C)CCC1=CC2C(CC1)C(=C)CCC2C(C)CCC1=CCC(C=C1)C(C)CCC1=C[C@@H]2[C@@H](CC1)C(=C)CC[C@H]2C(C)CCC1=C[C@@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)CCC1=C[C@@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)CCC1=C[C@@H]2[C@H](CC1)C(=CC[C@@H]2C(C)C)CCC1=C[C@@H]2[C@H](CC1)C(=CC[C@H]2C(C)C)CCC1=C[C@H]2[C@@H](CC1)C(=C)CC[C@@H]2C(C)CCC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)CCC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2C(C)C

Molecular Savol

286.409352.801353.809

Molecule Weight

136.236204.39

Num Atom Classes

149

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.285599-0.459923-3.179610.054754

Admet Solubility

-3.627-5.543-5.59

Canonical Smiles

CC1=C2CC=C(CC2C(CC1)C(C)C)CCC1=CC2C(CC1)C(=C)CCC2C(C)CCC1=CC2C(CC1)C(=CCC2C(C)C)CCC1=CCC(C=C1)C(C)C

Herb Alias Names

.gamma.-MuuroleneL2F6RNG65D(+/-)-gamma-MuuroleneUNII-L2F6RNG65D30021-74-0Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1R,4aR,8aS)-rel-Rel-(1R,4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)naphthalene(1alpha,4aalpha,8aalpha)-Naphthalene, 1,2,3,4,4abeta,5,6.8abeta-octahydro-1beta-isopropyl-7-methyl-4-methylene-Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1.alpha.,4a.alpha.,8a.alpha.)-(.+/-.)-.gamma.-Muurolene

Minimized Energy

1.061.121.5920.274.726.447.027.387.719.139.259.42

Molecular Weight

136.130204.190206.200

Molecular Volume

135.14137.54198.59198.93200.99201.68202.36203.05206.48

Molecular Weight

136.23136.234204.35204.35 g/mol204.351204.39

Molecule Formula

C10H16C15H24

Num Macro Chains

Molecular Formula

C10H16C15H24C15H26

Molecular Formula

C10H16C15H24

Molecular Formula

C10H16C15H24

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

1015

Num Explicit Bonds

1016

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1748.06038.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.708-3.979-3.981-4.012

Admet Ext Hepatotoxic

-4.87888-6.04353-6.27816-6.30681

Admet Unknown Alog P98

Molecular Surface Area

173.62240.33242.52242.61

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

Admet Ext Ppb Applicability#Md

8.267998.273648.705899.61023

Fda Maximum Daily Dose (Fdamdd)

0.0100.0210.0230.0240.0320.0440.0500.0520.0650.0970.1660.1920.2050.3440.3720.6330.876

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.62810.629411.000911.0038

Admet Ext Ppb Applicability#Mdpvalue

0.9678350.9991860.9999270.999929

Molecular Fractional Polar Surface Area

Admet Ext Hepatotoxic Applicability#Md

8.066298.885188.888499.43324

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0219790.0220990.0429820.043079

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.2573820.5136910.5153830.867943

Quantitative Estimate Of Drug Likeness（Qed）

0.5190.5420.5480.553