Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13096
- Core Entity Id
- 17726
- Source Entity Count
- 1
- Preferred Name
- Selinene
- Name En
- Pubchem Id
- 10655819
- Smiles Canonical
- CC1=C2C=C(C(C)C)CC[C@@]2(C)CCC1
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- RMZHSBMIZBMVMN-LSDHHAIUSA-N
- Inchi
- InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3
- Isomeric Smiles
- CC(=C)C1CCC2(CCCC(=C)C2C1)C
- Cas Id
- Ob Score
- 19.0100
- Mol Logp
- 4.7252
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4940
- Polar Surface Area
- 0.0000
- Molecular Volume
- 198.9300
- Alogp
- 4.8070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Α-Selinene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Delta-Selinene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-β-selinene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
B-selinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
B-selinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-Selinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta-Selinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta-selinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delta-selinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-Selinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gamma-Selinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gamma-selinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-selinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Selinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Selinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-Selinene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
delta-selinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
delta-selinene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Γ-Selinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Δ-selinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
α-Selinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
人参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苍术;北苍术;木香;南鹤虱;人参 ;五味子(北五味子);宽叶羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香薷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香附
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG ZHU;BEI CANG ZHU;MU XIANG;NAN HE SHI;REN SHEN;WU WEI ZI;KUAN YE QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
REN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Mosla chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Swordlike Atractylodes ;Chinese AtractyIodes;Common AuckIandia (Costustoot);Wild Carrot Fruit ;Ginseng ;Chinese MagnoIiavine;Forbes Notopterygium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
XIANH FU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-.beta.-Selinene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-.beta.-Selinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-delta-selinene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-delta-selinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4aS,8aR)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4aR,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene eudesma-4(14),11-diene
Role
alias
Source
TCMBank
Preferred
No
Name
(4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylene-decalin
Role
alias
Source
TCMBank
Preferred
No
Name
(4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
(4aR,8aS)-4a-Methyl-1-methylene-7-(propan-2-ylidene)decahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,8aS)-4a-Methyl-1-methylene-7-(propan-2-ylidene)decahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,8aS)-4a-methyl-1-methylidene-7-(propan-2-ylidene)decahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,8aS)-4a-methyl-1-methylidene-7-(propan-2-ylidene)decahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR-trans)-Decahydro-4a-methyl-1-methylene-7-(1-methylethylidene)naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR-trans)-Decahydro-4a-methyl-1-methylene-7-(1-methylethylidene)naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,7S,8aR)-7-isopropenyl-4a-methyl-1-methylenedecalin
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,8aR)-8a-methyl-4-methylidene-6-propan-2-ylidene-2,3,4a,5,7,8-hexahydro-1H-naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,8aR)-8a-methyl-4-methylidene-6-propan-2-ylidene-2,3,4a,5,7,8-hexahydro-1H-naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(4ar,7r,8as)-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
(5xi,7xi,10xi)-eudesma-4(14),11-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5xi,7xi,10xi)-eudesma-4(14),11-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(5xi,7xi,10xi)-eudesma-4(14),11-diene 4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(5xi,7xi,10xi)-eudesma-4(14),11-diene 4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8aS)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8aS)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(8aS)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene 10alpha-eudesma-4,6-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(8aS)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene 10alpha-eudesma-4,6-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8aS)-4,8a-dimethyl-6-propan-2-yl-2,3,7,8-tetrahydro-1H-naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8aS)-4,8a-dimethyl-6-propan-2-yl-2,3,7,8-tetrahydro-1H-naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Eudesmene
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Eudesmene
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Eudesmene
Role
alias
Source
itcmdb_public
Preferred
No
Name
10alpha-eudesma-4,6-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
10alpha-eudesma-4,6-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
17066-67-0
Role
alias
Source
TCMBank
Preferred
No
Name
17066-67-0
Role
alias
Source
HERB_v2
Preferred
No
Name
17066-67-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
18423-23-9
Role
alias
Source
TCMBank
Preferred
No
Name
19069-44-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
19069-44-4
Role
alias
Source
HERB_v2
Preferred
No
Name
28624-23-9
Role
alias
Source
HERB_v2
Preferred
No
Name
28624-23-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
473-14-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
473-14-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4a-methyl-1-methylene-7-(prop-1-en-2-yl)decahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
4a-methyl-1-methylene-7-(prop-1-en-2-yl)decahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
515-17-3
Role
alias
Source
HERB_v2
Preferred
No
Name
515-17-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene-, (4aR-(4a.alpha.,7.alpha.,8a.beta.))-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9CQH
Role
alias
Source
TCMBank
Preferred
No
Name
C09723
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10443
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10443
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10443
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:138051
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:138051
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:49280
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:49280
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2287242
Role
alias
Source
TCMBank
Preferred
No
Name
D-Selinene
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Selinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501317168
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501317168
Role
alias
Source
HERB_v2
Preferred
No
Name
Eudesma-4(14),11-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
Eudesma-4(14),11-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eudesma-4(14),11-diene
Role
alias
Source
TCMBank
Preferred
No
Name
Eudesma-4(14),7(11)-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eudesma-4(14),7(11)-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
Eudesma-4(14),7(11)-diene - Substance
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0103190012
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR0103190012
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0103190014
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-, [4aR-(4a.alpha.,7.alpha.,8a.beta.)]-
Role
alias
Source
TCMBank
Preferred
No
Name
Q27121589
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27121589
Role
alias
Source
itcmdb_public
Preferred
No
Name
Selina-4(14),11-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
Selina-4(14),11-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Selina-4(14),7(11)-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
Selina-4(14),7(11)-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Selina-4(15),7(11)-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Selina-4(15),7(11)-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
YOVSPTNQHMDJAG-QLFBSQMISA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC8234293
Role
alias
Source
TCMBank
Preferred
No
Name
[4aR-(4aalpha,7alpha,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
[4aR-(4aalpha,7alpha,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
[4aR-(4aalpha,7alpha,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
a beta-cyperene
Role
alias
Source
itcmdb_public
Preferred
No
Name
a beta-cyperene
Role
alias
Source
HERB_v2
Preferred
No
Name
a delta-selinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
a delta-selinene
Role
alias
Source
HERB_v2
Preferred
No
Name
b-Selinene, (~90%)
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Selinene, (~90%)
Role
alias
Source
HERB_v2
Preferred
No
Name
b-selinene
Role
alias
Source
TCMBank
Preferred
No
Name
beta-selinene
Role
alias
Source
TCMBank
Preferred
No
Name
delta-Selinen
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-Selinen
Role
alias
Source
itcmdb_public
Preferred
No
Name
eudesemene
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-selinene
Role
alias
Source
TCMBank
Preferred
No
Name
γ- Selinene
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Α-SelineneDelta-Selinene(+)-β-selineneB-selineneBeta-SelineneGamma-SelineneΓ-SelineneΔ-selineneα-Selinene人参苍术;北苍术;木香;南鹤虱;人参 ;五味子(北五味子);宽叶羌活香薷香附CANG ZHU;BEI CANG ZHU;MU XIANG;NAN HE SHI;REN SHEN;WU WEI ZI;KUAN YE QIANG HUOREN SHENGinsengMosla chinensisSwordlike Atractylodes ;Chinese AtractyIodes;Common AuckIandia (Costustoot);Wild Carrot Fruit ;Ginseng ;Chinese MagnoIiavine;Forbes NotopterygiumXIANH FU(+)-.beta.-Selinene(-)-delta-selinene(3R,4aS,8aR)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene(3S,4aR,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene eudesma-4(14),11-diene(4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylene-decalin(4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene(4aR,8aS)-4a-Methyl-1-methylene-7-(propan-2-ylidene)decahydronaphthalene(4aR,8aS)-4a-methyl-1-methylidene-7-(propan-2-ylidene)decahydronaphthalene(4aR-trans)-Decahydro-4a-methyl-1-methylene-7-(1-methylethylidene)naphthalene(4aS,7S,8aR)-7-isopropenyl-4a-methyl-1-methylenedecalin(4aS,8aR)-8a-methyl-4-methylidene-6-propan-2-ylidene-2,3,4a,5,7,8-hexahydro-1H-naphthalene(4ar,7r,8as)-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene(5xi,7xi,10xi)-eudesma-4(14),11-diene(5xi,7xi,10xi)-eudesma-4(14),11-diene 4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene(8aS)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene(8aS)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene 10alpha-eudesma-4,6-diene(8aS)-4,8a-dimethyl-6-propan-2-yl-2,3,7,8-tetrahydro-1H-naphthalene.beta.-Eudesmene10alpha-eudesma-4,6-diene17066-67-018423-23-919069-44-428624-23-9473-14-34a-methyl-1-methylene-7-(prop-1-en-2-yl)decahydronaphthalene515-17-36-Isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene-, (4aR-(4a.alpha.,7.alpha.,8a.beta.))-AC1L9CQHC09723CHEBI:10443CHEBI:138051CHEBI:49280CHEMBL2287242D-SelineneDTXSID501317168Eudesma-4(14),11-dieneEudesma-4(14),7(11)-dieneEudesma-4(14),7(11)-diene - SubstanceLMPR0103190012LMPR0103190014Naphthalene, decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-, [4aR-(4a.alpha.,7.alpha.,8a.beta.)]-Q27121589Selina-4(14),11-dieneSelina-4(14),7(11)-dieneSelina-4(15),7(11)-dieneYOVSPTNQHMDJAG-QLFBSQMISA-NZINC8234293[4aR-(4aalpha,7alpha,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalenea beta-cyperenea delta-selineneb-Selinene, (~90%)delta-Selineneudesemeneγ- Selinene1.解表药(28-28)5.理气药(22-22)exterior-releasing medicinalqi-regulating medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
17066-67-019069-44-428624-23-9515-17-3
Herb
HBIN018263HBIN018944HBIN023209HBIN026046HBIN027158HBIN043660HBIN049162HBIN049221
Npass
NPC189853NPC193180NPC303870NPC322415NPC4283
Tcmid
19671196721967323559253062852033040341553431934320345733530140766
Tcmsp
MOL000035MOL001167MOL002063MOL004238MOL004267MOL005322MOL006292MOL012107MOL012450
Sym Map
SMIT00444SMIT00484SMIT01804SMIT02723SMIT06193SMIT06215SMIT07098SMIT07935SMIT12908SMIT18824SMIT19679SMIT26742
Tcm Id
10422100524456244572445841836249
Pub Chem
1065581912308845442393519361520383521334
Tcmbank
TCMBANKIN013100TCMBANKIN023071TCMBANKIN037817TCMBANKIN040321TCMBANKIN041714TCMBANKIN043442TCMBANKIN057215TCMBANKIN058716TCMBANKIN059810
Etcm Ingredient
(+)-β-selinenebeta-Selinenedelta-selineneα-Selineneβ-selineneγ-selineneδ-selinene
Itcmdb Generated
ITX-INGREDIENT-398521A9DA3CITX-INGREDIENT-4A902E432C3EITX-INGREDIENT-5345E6905F87ITX-INGREDIENT-53E906E6EB14ITX-INGREDIENT-57557A4209EBITX-INGREDIENT-5FC154676434ITX-INGREDIENT-79D5980E1D9CITX-INGREDIENT-94B14BA3064AITX-INGREDIENT-988A050F9260ITX-INGREDIENT-9D6E27015A80ITX-INGREDIENT-9E8492D0AD0DITX-INGREDIENT-B42A739AA14CITX-INGREDIENT-B92BC71FB04AITX-INGREDIENT-C9557A5A4121ITX-INGREDIENT-DC355E98AD2CITX-INGREDIENT-E1920CAE6D6C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.056563.106893.32323
Jx
2.155962.234322.3944
Jy
2.155962.234322.3944
Bic
0.7330.745070.79695
Cic
0.583650.799990.85032
Phi
2.78764
Sic
0.782350.795230.8506
Log D
4.8074.8934.947
Sc 0
15
Sc 1
16
Sc 2
24
Type
Other ingredients
Alog P
4.8074.8934.947
Chi 0
11.052
Chi 1
7.02749
Chi 2
6.9085
In Ch I
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m0/s1InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h14H,3,5-10H2,1-2,4H3/t14-,15+/m0/s1
Mol Wt
204.357
Pmi X
61.189563.878465.149265.6377
Energy
1.3712.5121.3222.47
Sc 3 C
8
Sc 3 P
31
Smiles
C1(C([H])(C([H])([H])[H])C([H])([H])[H])=C([H])C(=C(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]C1([H])([H])C(=C([H])[H])[C@]([H])(C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])\C(=C(\C([H])([H])[H])/C([H])([H])[H])\C2([H])[H])[C@@]2([H])C(=C([H])[H])C1([H])[H]CC(=C)C1CCC2(CCCC(=C)C2C1)CCC(=C1CCC2(CCCC(=C)C2C1)C)CCC1=C2C=C(CCC2(CCC1)C)C(C)C
Zagreb
80
37 Flag
37
Chi 3 C
1.65613
Chi 3 P
5.57514
Chi V 0
10.311610.527110.6902
Chi V 1
6.356916.358536.43493
Chi V 2
5.982176.026096.03607
C Count
15
Kappa 1
11.4844
Kappa 2
4.10763
Kappa 3
2.09781
Mol Log P
4.7252000000000054.869300000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
66.37967.18568.258
Chi 3 Ch
0
Dipole X
-1e-050
Dipole Y
-0.00001-1e-05
Dipole Z
-1e-050
Iac Mean
0.96123
In Ch Ikey
RMZHSBMIZBMVMN-LSDHHAIUSA-NVEGYMPQCXPVQJY-HNNXBMFYSA-NVEGYMPQCXPVQJY-UHFFFAOYSA-NYOVSPTNQHMDJAG-QLFBSQMISA-NYOVSPTNQHMDJAG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.0119.0103450619.8728429319.872843;19.01034519.87320.7228746520.722875;25.027646;23.65048222.2279822.2279801422.22822.5808351422.58083514;21.573966524.3882141624.66664026
Suppress
01
Tcm Name
人参人参 苍术;北苍术;木香;南鹤虱;人参 ;五味子(北五味子);宽叶羌活香薷香附
Admet Bbb
1.3321.3581.375
Chi V 3 C
1.384021.397441.42398
Chi V 3 P
4.427124.735364.86089
Es Sum D O
0
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.101750.12890.13598
Jurs Rncs
0.442376.071257.036437.88263
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
376.781380.162380.887381.611
Jurs Tasa
376.781380.162380.887381.611
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
53.846755.66456.467458.7594
Shadow Xz
39.519840.869541.176942.9734
Shadow Yz
29.426932.497532.941933.2546
Shadow Nu
1.753381.75871.824671.97028
Tcm Name2
CANG ZHU;BEI CANG ZHU;MU XIANG;NAN HE SHI;REN SHEN;WU WEI ZI;KUAN YE QIANG HUOREN SHEN
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/香薷/structure/delta-selinene.mol2/TCM_database/2003_3d_all/7636.mol2/TCM_database/2003_3d_all/7637.mol2/TCM_database/2007_3d_all/19686.mol2/TCM_database/2007_3d_all/19687.mol2/TCM_database/2007_3d_all/19688.mol2/TCM_database/5.理气药(22-22)/香附/structure/beta-selinene.mol2
Reference
22, 660
Chi V 3 Ch
0
Dipole Mag
0
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9801
Kappa 2 Am
3.80822
Kappa 3 Am
1.91224
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
04.3148.442
Es Sum Dds N
0
Es Sum Ds Ch
02.53
Es Sum Dss C
2.9074.795.008
Es Sum S Ch3
4.6767.0249.463
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-376.781-380.162-380.887-381.611
Jurs Dpsa 3
18.31420.207822.585623.4786
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.68297-0.73174-0.77432
Jurs Fnsa 3
-0.04818-0.05296-0.05995-0.06165
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
376.781380.162380.887381.611
Jurs Pnsa 2
-259.636-279.238-291.745-294.925
Jurs Pnsa 3
-18.314-20.2078-22.5856-23.4786
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
141.964144.523145.075145.627
Jurs Wnsa 2
-106.56-109.924-112.333-98.7037
Jurs Wnsa 3
-6.9623-7.71154-8.50984-8.94269
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
GinsengGinseng Mosla chinensisSwordlike Atractylodes ;Chinese AtractyIodes;Common AuckIandia (Costustoot);Wild Carrot Fruit ;Ginseng ;Chinese MagnoIiavine;Forbes NotopterygiumXIANH FU
Level1 Name
1.解表药(28-28)5.理气药(22-22)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
0
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.8328.0938.111
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.7330.7821.541
Es Sum Sss Nh
0
Es Sum Ssss C
0.5140.570.577
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.8074.8944.947
Admet Ext Ppb
0.1166431.188513.47599
Drug Likeness
0.4940.5420.571
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
012
Es Count Dds N
0
Es Count Ds Ch
01
Es Count Dss C
23
Es Count S Ch3
234
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
1.659741.697491.88811.93209
Shadow Xyfrac
0.641370.665630.676380.68775
Shadow Xzfrac
0.633810.64480.65740.70448
Shadow Yzfrac
0.656790.658530.720.74473
Strain Energy
0.941.952.833.44
Es Count Ss Ch2
56
Es Count Ss Nh2
0
Es Count Sss Ch
12
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
411.003414.127415.095
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.341910.649210.690610.989
Shadow Ylength
7.57057.809078.033148.1498
Shadow Zlength
5.577365.85895.898266.05512
Level1 Name En
exterior-releasing medicinalqi-regulating medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
0
Isomeric Smiles
CC(=C)C1CCC2(CCCC(=C)C2C1)CCC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)CCC(=C1CC[C@]2(CCCC(=C)[C@@H]2C1)C)CCC1=C2C=C(CCC2(CCC1)C)C(C)CCC1=C2C=C(CC[C@@]2(CCC1)C)C(C)C
Molecular Savol
349.697351.69352.697
Molecule Weight
204.39218.42
Num Atom Classes
1415
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.549895-0.6449370.423992
Admet Solubility
-5.641-5.717-5.859
Canonical Smiles
CC(=C)C1CCC2(CCCC(=C)C2C1)CCC(=C1CCC2(CCCC(=C)C2C1)C)CCC1=C2C=C(CCC2(CCC1)C)C(C)C
Herb Alias Names
7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene(5xi,7xi,10xi)-eudesma-4(14),11-dieneSelina-4(14),11-dieneEudesma-4(14),11-diene19069-44-4.beta.-Eudesmene4a-methyl-1-methylene-7-(prop-1-en-2-yl)decahydronaphthalene17066-67-0(5xi,7xi,10xi)-eudesma-4(14),11-diene 4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene(+)-.beta.-Selinene
Minimized Energy
0.4310.5618.4919.03
Molecular Weight
204.190218.200
Molecular Volume
198.93200.99202.71
Molecular Weight
204.35204.35 g/mol204.351
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C15H24C16H26
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
01
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1804.06018.07098.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
01
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.323-4.367-4.524
Admet Ext Hepatotoxic
-3.56097-4.37112-7.20512
Admet Unknown Alog P98
0
Molecular Surface Area
248.42252.83252.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
01
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
10.30519.536289.60841
Fda Maximum Daily Dose (Fdamdd)
0.1010.1030.2660.2760.5980.7130.740
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
11.913211.944112.3635
Admet Ext Ppb Applicability#Mdpvalue
0.8137990.9680190.974643
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.567768.81658.92583
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0013240.0033250.003552
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.4946380.5504330.673467
Quantitative Estimate Of Drug Likeness（Qed）
0.4940.5360.5420.571