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
- 6677
- Core Entity Id
- 10600
- Source Entity Count
- 1
- Preferred Name
- Humulen
- Name En
- Pubchem Id
- 134687947
- Smiles Canonical
- C=C1C/C=C/C(C)(C)C/C=C(\C)CCC1
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- FAMPSKZZVDUYOS-FNXNKRODSA-N
- Inchi
- InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6+,14-10+
- Isomeric Smiles
- C/C/1=C/CC(/C=C\CC(=C)CCC1)(C)C
- Cas Id
- 6753-98-6
- Ob Score
- 2.9017
- Mol Logp
- -0.2445
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2790
- Polar Surface Area
- 0.0000
- Molecular Volume
- 201.6800
- Alogp
- 5.0350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1Z,4E,8E)-2,6,6,9-Tetramethylcycloundeca-1,4,8-Triene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,4,4-Trimethyl-8-Methylenecycloundeca-1,5-Diene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Caryophyllene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Humulene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Humulene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Spbio_002209
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1Z,4E,8E)-2,6,6,9-Tetramethylcycloundeca-1,4,8-Triene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1Z,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1z,4e,8e)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1z,4e,8e)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4,4-Trimethyl-8-Methylenecycloundeca-1,5-Diene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,7(14),9-humulatriene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,7(14),9-humulatriene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-Caryophyllene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Humulene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-humulene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-humulene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-Humulene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-humulene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-humulene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Humulen
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Humulen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Humulene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Humulene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Humulene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spbio_002209
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spbio_002209
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spbio_002209
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
alpha-Caryophyllene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-caryophyllene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-humulene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-humulene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-Humulene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-Humulene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
β-Humulene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
β-Humulene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丁香;香薷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
人参; 藿香; 荆芥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
啤酒花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
松节;白朮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI DOU KOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
PI JIU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
REN SHEN; HUO XIANG; JING JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium;Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
油松Pinus tabulaefomis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Capillary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata;Mosla chinensis;Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
European Hop Female-flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ginseng; Wrinkled Gianthyssop; FineIeaf Schizonepeta
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Round Cardamom
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Song jie (pine node);Atractylodes macrocephala Koidz.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1E,4E,8E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1E,4E,8E)-alpha-humulene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1E,4E,8E)-humula-1(11),4,8-triene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1E,5E)-1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,5E)-1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1Z,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1Z,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1Z,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(4E,8E)-beta-humulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4E,8E)-beta-humulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E)-1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E,E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene
Role
alias
Source
SymMap_v2
Preferred
No
Name
.beta.-Humulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,4-Trimethyl-8-methylene-(E,E)-1,5-Cycloundecadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,4-Trimethyl-8-methylene-(E,E)-1,5-Cycloundecadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,4-trimethyl-8-methylene-cycloundeca-1,5-diene
Role
alias
Source
TCMBank
Preferred
No
Name
1,4,4-trimethyl-8-methylene-cycloundeca-1,5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,4-trimethyl-8-methylene-cycloundeca-1,5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Role
alias
Source
TCMBank
Preferred
No
Name
1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (1E,4E,8E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (1E,4E,8E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (1E,4E,8E)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (E,E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (E,E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (E,E,E)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,5-Cycloundecadiene, 1,4,4-trimethyl-8-methylene-, (1E,5E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Cycloundecadiene, 1,4,4-trimethyl-8-methylene-, (1E,5E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
107163-34-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
107163-34-8
Role
alias
Source
HERB_v2
Preferred
No
Name
116-04-1
Role
alias
Source
HERB_v2
Preferred
No
Name
116-04-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
19132-75-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene (E,E,E)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene-, (1E,4E,8E)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,6,6,9-tetramethyl-cycloundeca-1,4,8-triene
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,10-Humulatriene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,10-Humulatriene
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,7,10-Humulatriene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(a-D-Galactopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(a-D-Galactopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-05-00-01171 (Beilstein Handbook Reference)
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
54W56MD2WD
Role
alias
Source
SymMap_v2
Preferred
No
Name
6292AF
Role
alias
Source
SymMap_v2
Preferred
No
Name
65907-25-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
6753-98-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
6753-98-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6753-98-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
?-Humulene 1000 microg/mL in Isopropanol
Role
alias
Source
HERB_v2
Preferred
No
Name
?-Humulene 1000 microg/mL in Isopropanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQYKM
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSWDK
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK608244
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015965488
Role
alias
Source
SymMap_v2
Preferred
No
Name
ALPHA-CARYOPHYLLENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALPHA-CARYOPHYLLENE
Role
alias
Source
SymMap_v2
Preferred
No
Name
Alpha-Caryophyllene
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 3240075
Role
alias
Source
SymMap_v2
Preferred
No
Name
C09684
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:49313
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:49313
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5768
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL251280
Role
alias
Source
SymMap_v2
Preferred
No
Name
Caryophyllene:
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cycloundeca-1,4,8-triene,2,6,6,9-tetramethyl-, (E,E,E)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID30858793
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 229-816-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
FAMPSKZZVDUYOS-HRGUGZIWSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
HUMULENE (alpha)
Role
alias
Source
itcmdb_public
Preferred
No
Name
HUMULENE (alpha)
Role
alias
Source
HERB_v2
Preferred
No
Name
Humulene
Role
alias
Source
HERB_v2
Preferred
No
Name
Humulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Humulene
Role
alias
Source
SymMap_v2
Preferred
No
Name
KAEMPFEROL 3-O-D-GALACTOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
KAEMPFEROL 3-O-D-GALACTOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
KK0W1K5Z3S
Role
alias
Source
itcmdb_public
Preferred
No
Name
KK0W1K5Z3S
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-O-D-galactoside, >=90% (LC/MS-ELSD)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol 3-O-D-galactoside, >=90% (LC/MS-ELSD)
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0103110001
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-58866
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00042689
Role
alias
Source
SymMap_v2
Preferred
No
Name
Q27121618
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27121618
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000469
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000469
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_001995
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_001995
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum3_001125
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_001125
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000133
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_000133
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-54W56MD2WD
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-KK0W1K5Z3S
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-KK0W1K5Z3S
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC30726967
Role
alias
Source
SymMap_v2
Preferred
No
Name
a-caryophyllene
Role
alias
Source
SymMap_v2
Preferred
No
Name
a-humulene
Role
alias
Source
HERB_v2
Preferred
No
Name
a-humulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha -humulene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha -humulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Humalene
Role
alias
Source
SymMap_v2
Preferred
No
Name
alpha-Humulene
Role
alias
Source
SymMap_v2
Preferred
No
Name
alpha-Humulene, >=96.0% (GC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
alpha-Humulene, analytical standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
alpha-humulene
Role
alias
Source
TCMBank
Preferred
No
Name
b-Humulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Humulene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Humulene
Role
alias
Source
HERB_v2
Preferred
No
Name
humula-4,8,11-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
humula-4,8,11-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
trans,trans,trans-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene
Role
alias
Source
SymMap_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26);13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal;tonifying and replenishing 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
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13);1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal;qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1Z,4E,8E)-2,6,6,9-Tetramethylcycloundeca-1,4,8-Triene1,4,4-Trimethyl-8-Methylenecycloundeca-1,5-DieneAlpha-CaryophylleneAlpha-HumuleneHumuleneSpbio_0022092,7(14),9-humulatriene5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-OneBeta-Humuleneβ-Humulene丁香;香薷人参; 藿香; 荆芥啤酒花川芎松节;白朮白豆蔻胡荽花椒茵陈茵陈蒿Artemisia scopariaBAI DOU KOUPI JIU HUAREN SHEN; HUO XIANG; JING JIEYIN CHEN HAOZanthoxylum schinifolium;Zanthoxylum bungeanum油松Pinus tabulaefomisCHUAN XIONGCapillary WormwoodCoriandrum sativum L.Eugenia caryopyhllata;Mosla chinensis;Eugenia caryopyhllataEuropean Hop Female-flowerGinseng; Wrinkled Gianthyssop; FineIeaf SchizonepetaPricklyash peelRound CardamomSong jie (pine node);Atractylodes macrocephala Koidz.Virgate wormwood herb(1E,4E,8E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene(1E,4E,8E)-alpha-humulene(1E,4E,8E)-humula-1(11),4,8-triene(1E,5E)-1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene(1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene(1E,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene(1Z,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene(4E,8E)-beta-humulene(E,E)-1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene(E,E,E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene.beta.-Humulene1,4,4-Trimethyl-8-methylene-(E,E)-1,5-Cycloundecadiene1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene1,4,4-trimethyl-8-methylene-cycloundeca-1,5-diene1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (1E,4E,8E)-1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (E,E,E)-1,5-Cycloundecadiene, 1,4,4-trimethyl-8-methylene-, (1E,5E)-107163-34-8116-04-119132-75-32,6,6,9-Tetramethyl-1,4,8-cycloundecatriene (E,E,E)-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene-, (1E,4E,8E)-2,6,6,9-tetramethyl-cycloundeca-1,4,8-triene2,6,6,9-tetramethylcycloundeca-1,4,8-triene3,7,10-Humulatriene3-(a-D-Galactopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one4-05-00-01171 (Beilstein Handbook Reference)5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone54W56MD2WD6292AF65907-25-76753-98-6?-Humulene 1000 microg/mL in IsopropanolAC1NQYKMAC1NSWDKAK608244AKOS015965488BRN 3240075C09684CHEBI:49313CHEBI:5768CHEMBL251280Caryophyllene:Cycloundeca-1,4,8-triene,2,6,6,9-tetramethyl-, (E,E,E)-DTXSID30858793EINECS 229-816-7FAMPSKZZVDUYOS-HRGUGZIWSA-NHUMULENE (alpha)KAEMPFEROL 3-O-D-GALACTOSIDEKK0W1K5Z3SKaempferol 3-O-D-galactoside, >=90% (LC/MS-ELSD)LMPR0103110001LS-58866MFCD00042689Q27121618SpecPlus_000469Spectrum2_001995Spectrum3_001125Spectrum_000133UNII-54W56MD2WDUNII-KK0W1K5Z3SZINC30726967a-caryophyllenea-humulenealpha -humulenealpha-Humalenealpha-Humulene, >=96.0% (GC)alpha-Humulene, analytical standardb-Humulenehumula-4,8,11-trienetrans,trans,trans-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene1.解表药(28-28)15.祛风湿药(23-26);13.补虚药(60-62)17.温里药(11-13)4.利水渗湿药(27-27)5.理气药(22-22)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinaldampness-resolving medicinalexterior-releasing medicinalinterior-warming medicinalqi-regulating medicinalwind-dampness dispelling medicinal;tonifying and replenishing medicinal1.发散风寒药(16-16)1.活血止痛药(7-7)1.祛风湿散寒药(13-13);1.补气药(15-15)3.利水退黄药(5-5)blood-activating analgesic medicinalwater-draining and anti-icteric medicinalwind-cold-dispersingwind-dampness dispelling and cold dispersing medicinal;qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
116-04-16753-98-6
Hit
C0548
Herb
HBIN001329HBIN003373HBIN004993HBIN011261HBIN015547HBIN018148HBIN029603HBIN029604HBIN044481
Npass
NPC151620NPC186905NPC203634NPC273832NPC66577
Tcmid
2325624037240493112232911332013440634883351453553036167362974007896689669
Tcmsp
MOL000024MOL000029MOL002014MOL002017MOL002451MOL008058MOL008479MOL012439
Sym Map
SMIT00006SMIT00504SMIT00726SMIT02717SMIT04333SMIT04336SMIT09765SMIT13191SMIT18505SMIT19236SMIT19591
Tcm Id
147781948622895691171028811
Pub Chem
134687947211590642320424798692451150915180105281520531810153181025318755650820694936725
Tcmbank
TCMBANKIN000870TCMBANKIN021950TCMBANKIN026320TCMBANKIN036570TCMBANKIN038880TCMBANKIN039031TCMBANKIN040994TCMBANKIN050540TCMBANKIN050551TCMBANKIN053421TCMBANKIN056105TCMBANKIN056107TCMBANKIN057577TCMBANKIN057672TCMBANKIN059975TCMBANKIN059976
Etcm Ingredient
alpha-Caryophyllenealpha-humulenebeta-Humuleneβ-Humulene
Itcmdb Generated
ITX-INGREDIENT-06989003AE27ITX-INGREDIENT-14D31526570BITX-INGREDIENT-28A8F51A313DITX-INGREDIENT-4E6CA90EC531ITX-INGREDIENT-520381490B6FITX-INGREDIENT-5D1F6F99782BITX-INGREDIENT-8E22A0498961ITX-INGREDIENT-8F5CA08B13EFITX-INGREDIENT-A13CE73FF536ITX-INGREDIENT-ADF792C17C02ITX-INGREDIENT-D1DD2E499255ITX-INGREDIENT-D8DE685C70FAITX-INGREDIENT-DF00BE155462ITX-INGREDIENT-E973645173CDITX-INGREDIENT-F779F713CC3A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.973553.32323
Jx
2.727262.79062
Jy
2.727262.79062
Bic
0.713090.79695
Cic
0.583650.93333
Phi
4.37863
Sic
0.76110.8506
Log D
5.0355.089
Sc 0
15
Sc 1
15
Sc 2
20
Type
Other ingredients
Alog P
5.0355.089
Chi 0
11.3116
Chi 1
6.9948
Chi 2
6.73636
In Ch I
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6+,14-10+InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6-,14-10+InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6-,14-10-InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7-,14-10+InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21-/m1/s1
Mol Wt
204.3569999999999204.357448.3800000000001
Pmi X
104.596105.642106.849107.223108.73396.313596.449899.6055
Energy
15.0217.2117.781818.7622.2734.0437.95
Sc 3 C
6
Sc 3 P
19
Smiles
C([H])(/C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C1([H])[H])=C([H])\C([H])([H])C(=C([H])[H])C([H])([H])C1([H])[H]C([H])(/C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C1([H])[H])=C([H])\C([H])([H])\C(\C([H])([H])[H])=C([H])/C1([H])[H]C([H])(/C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C1([H])[H])=C(/C([H])([H])[H])\C([H])([H])\C([H])=C([H])\C1(C([H])([H])[H])C([H])([H])[H]C([H])(/C1([H])[H])=C(/C([H])([H])[H])\C([H])([H])\C([H])=C([H])\C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C1([H])[H]C([H])([H])([H])\C(\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])\C([H])=C([H])/C1(C([H])([H])[H])C([H])([H])[H])=C([H])\C1([H])[H]C1(C([H])([H])[H])(C([H])([H])[H])\C([H])=C([H])\C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C1([H])[H]C1([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])\C([H])=C([H])\C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C1([H])[H]C1([H])([H])\C([H])=C(\C([H])([H])[H])/C([H])([H])\C([H])=C([H])/C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])\C([H])=C(\C([H])([H])[H])/C1([H])[H]C1([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])\C(=C([H])\C([H])([H])\C(\C([H])([H])[H])=C([H])\C1([H])[H])[H]CC1=CCC(C=CCC(=C)CCC1)(C)CCC1=CCC(C=CCC(=CCC1)C)(C)C
Zagreb
70
37 Flag
37
Chi 3 C
1.78445
Chi 3 P
4.25823
Chi V 0
10.474710.6378
Chi V 1
5.984765.99494
Chi V 2
5.438825.45322
C Count
15
Kappa 1
13.0667
Kappa 2
5.91499
Kappa 3
5.58448
Mol Log P
-0.24450000000000045.035400000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2
Alog P Mr
70.47671.548
Chi 3 Ch
0
Dipole X
-0.00001-1e-050
Dipole Y
-0.00001-1e-050
Dipole Z
-1e-050
Iac Mean
0.96123
In Ch Ikey
FAMPSKZZVDUYOS-FNXNKRODSA-NFAMPSKZZVDUYOS-HRGUGZIWSA-NFAMPSKZZVDUYOS-UHFFFAOYSA-NHAVYZKHVTLAPDZ-HNPFEXMKSA-NHAVYZKHVTLAPDZ-PPGMXFKZSA-NHAVYZKHVTLAPDZ-PRUKLFJYSA-NJPUKWEQWGBDDQB-PRPRGGMHSA-N
Is Chiral
0
Ob Score
2.9017232.901723322.90222.82722.82706122.8270610322.9768241322.97725.59425.59410825.5941081126.8664323928.2065519528.20739.8116337440.3636098840.3636140.364
Suppress
01
Tcm Name
丁香;香薷人参; 藿香; 荆芥啤酒花川芎松节;白朮白豆蔻胡荽花椒茵陈茵陈蒿香橼; 侧柏叶
Admet Bbb
1.4021.419
Chi V 3 C
1.431371.45872
Chi V 3 P
3.016953.05362
Es Sum D O
0
Es Sum T N
0
E Adj Equ
151.918
E Adj Mag
212.877
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.106180.12123
Jurs Rncs
2.205492.333722.538882.590172.615822.641476.5007
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
382.819383.785385.234386.442387.408387.65390.065
Jurs Tasa
382.819383.785385.234386.442387.408387.65390.065
Jurs Tpsa
0
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
58.467658.636358.67658.765759.063459.154859.299659.3345
Shadow Xz
37.82338.502438.612738.850239.131339.406939.529239.9445
Shadow Yz
34.826835.512535.987536.082736.166836.279437.183737.5661
Shadow Nu
1.644081.654471.704881.846061.854031.867181.873361.88242
Tcm Name2
Artemisia scopariaBAI DOU KOUCitrus medica LPI JIU HUAREN SHEN; HUO XIANG; JING JIEYIN CHEN HAOZanthoxylum schinifolium;Zanthoxylum bungeanum油松Pinus tabulaefomis
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/alpha-humulene.mol2/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/松节/油松Pinus tabulaefomis/Structure/3D/alpha-Caryophyllene .mol2/TCM_database/17.温里药(11-13)/丁香/structure/3D/alpha-Caryophyllene.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/alpha-humulene.mol2;/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/Alpha-Caryophyllene.mol2;/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/alpha-humulene.mol2/TCM_database/2003_3d_all/3925.mol2/TCM_database/2003_3d_all/3926.mol2/TCM_database/2007_3d_all/09669.mol2/TCM_database/2007_3d_all/09670.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/alpha-caryophyllene.mol2/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/alpha-humulene.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/alpha-Caryophyllene.mol2
Reference
22, 15212, 6, 658, 660, 1521, 53912,6,658,660
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
12.2903
Kappa 2 Am
5.344
Kappa 3 Am
5.01326
Num Hdonors
07
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
04.12
Es Sum Dds N
0
Es Sum Ds Ch
7.039.456
Es Sum Dss C
2.9053.027
Es Sum S Ch3
6.8499.1
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-382.819-383.785-385.234-386.442-387.408-387.65-390.065
Jurs Dpsa 3
20.007320.101520.153620.171120.173320.378820.603622.5314
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.79978-0.82074
Jurs Fnsa 3
-0.05189-0.05221-0.05227-0.05237-0.05252-0.05258-0.05283-0.05831
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
382.819383.785385.234386.442387.408387.65390.065
Jurs Pnsa 2
-306.168-306.94-308.099-309.065-309.838-310.031-311.963-317.165
Jurs Pnsa 3
-20.0073-20.1015-20.1536-20.1711-20.1733-20.3789-20.6036-22.5314
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
146.55147.291148.405149.337150.085150.272152.151
Jurs Wnsa 2
-117.207-117.799-118.69-119.436-120.034-120.183-121.686-122.566
Jurs Wnsa 3
-7.65918-7.73465-7.77061-7.7875-7.79582-7.89986-8.03674-8.70709
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CHUAN XIONGCapillary WormwoodCoriandrum sativum L.Eugenia caryopyhllata;Mosla chinensis;Eugenia caryopyhllataEuropean Hop Female-flowerGinseng; Wrinkled Gianthyssop; FineIeaf Schizonepeta Pricklyash peelRound Cardamom Song jie (pine node);Atractylodes macrocephala Koidz.Virgate wormwood herbXIANG YUAN; CE BAI YE
Level1 Name
1.解表药(28-28)15.祛风湿药(23-26);13.补虚药(60-62)17.温里药(11-13)4.利水渗湿药(27-27)5.理气药(22-22)8.活血化瘀药(33-33)
Level2 Name
1.凉血止血药(8-9)1.发散风寒药(16-16)1.活血止痛药(7-7)1.祛风湿散寒药(13-13);1.补气药(15-15)3.利水退黄药(5-5)
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
4.6875.879
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0.2970.311
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
5.0355.089
Admet Ext Ppb
-0.0799860.676803
Drug Likeness
0.2790.485
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
01
Es Count Dds N
0
Es Count Ds Ch
34
Es Count Dss C
2
Es Count S Ch3
34
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
011
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
1.661251.665571.674471.679841.684861.685741.687571.69605
Shadow Xyfrac
0.584870.59850.603760.636360.636790.639790.65070.65351
Shadow Xzfrac
0.605760.630760.648010.653220.659070.65970.663470.67916
Shadow Yzfrac
0.632810.639450.663820.673130.720770.7210.724130.72492
Strain Energy
2.122.442.483.463.713.724.878.66
Es Count Ss Ch2
45
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
439.002439.97
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.201310.300910.471310.571910.592210.595410.60259.56868
Shadow Ylength
8.644338.696498.712398.732229.390229.462079.534749.71809
Shadow Zlength
5.589585.61615.678355.713075.739445.820055.983586.22604
Level1 Name En
blood-activating and stasis-resolving medicinaldampness-resolving medicinalexterior-releasing medicinalinterior-warming medicinalqi-regulating medicinalwind-dampness dispelling medicinal;tonifying and replenishing medicinal
Level2 Name En
blood-activating analgesic medicinalblood-cooling hemostatic medicinalwater-draining and anti-icteric medicinalwind-cold-dispersingwind-dampness dispelling and cold dispersing medicinal;qi-tonifying medicinal
Admet Bbb Level
0
Isomeric Smiles
C/C/1=C/CC(/C=C\CC(=C)CCC1)(C)CC/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)CC/C/1=C\CC(/C=C/C/C(=C\CC1)/C)(C)CC/C/1=C\CC(/C=C/CC(=C)CCC1)(C)CC/C/1=C\CC(/C=C\CC(=C)CCC1)(C)CC1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OCC1=CCC(C=CCC(=CCC1)C)(C)C
Molecular Savol
376.1377.107
Molecule Weight
190.36204.39448.41
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.574332-0.964283
Admet Solubility
-5.699-5.746
Canonical Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)OCC1=CCC(C=CCC(=C)CCC1)(C)CCC1=CCC(C=CCC(=CCC1)C)(C)C
Herb Alias Names
beta-Humulene(1E,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene1,4,4-trimethyl-8-methylidenecycloundeca-1,5-dienehumula-4,8,11-trieneCHEBI:49313Q27121618
Minimized Energy
11.313.8914.7715.5215.6618.8129.2930.33
Molecular Weight
190.170204.190
Molecular Volume
201.68203.74205.79207.17208.54209.57210.25
Molecular Weight
204.35204.35 g/mol204.351
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C14H22C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24C21H20O11
Num Rotatable Bonds
04
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2717.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.147-5.192
Admet Ext Hepatotoxic
-7.04316-8.12978
Admet Unknown Alog P98
0
Molecular Surface Area
268.94271.13
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
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.474188.49459
Fda Maximum Daily Dose (Fdamdd)
0.0480.1010.1860.884
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.005911.2795
Admet Ext Ppb Applicability#Mdpvalue
0.9997350.999763
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.820449.21882
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0129960.021892
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.3503620.926798
Quantitative Estimate Of Drug Likeness（Qed）
0.4850.488