Relationship Network
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Herb: 12Ingredient: 1Target: 10Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12765
- Core Entity Id
- 17359
- Source Entity Count
- 1
- Preferred Name
- Bisabolene
- Name En
- Pubchem Id
- 3033866
- Smiles Canonical
- CC(C)=CC/C=C(\C)[C@H]1CC=CCC1
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- XBGUIVFBMBVUEG-CCEZHUSRSA-N
- Inchi
- InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+
- Isomeric Smiles
- CC1=CC/C(=C(/C)\CCC=C(C)C)/CC1
- Cas Id
- Ob Score
- 20.7759
- Mol Logp
- 5.0354
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5560
- Polar Surface Area
- 0.0000
- Molecular Volume
- 187.9600
- Alogp
- 4.8280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bisabolene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
.Gamma.-Bisabolene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
.gamma.-Bisabolene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-(1,5-Dimethyl-1,4-Hexadienyl)-1-Methyl-Cyclohexene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-(1,5-Dimethyl-1,4-hexadienyl)-1-methyl-cyclohexene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-(1,5-Dimethyl-1,4-hexadienyl)-1-methyl-cyclohexene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-cyclohexene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-cyclohexene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bisabolene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bisabolene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bisabolene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-bisabolene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-bisabolene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bisabolene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β-bisabolene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
南鹤虱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAN HE SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wild Carrot Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-b-bisabolene,b-bisabolene,6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-1,5-heptadiene
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-beta-bisabolene
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-bisabola-4,7(11),10(15)-triene
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-bisabola-4,7(11),10(15)-triene (4S)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(1Z)-bisabola-1(10),4,7(11)-triene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1Z)-bisabola-1(10),4,7(11)-triene
Role
alias
Source
TCMBank
Preferred
No
Name
(1Z)-bisabola-1(10),4,7(11)-triene (4Z)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(1Z)-bisabola-1(10),4,7(11)-triene (4Z)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4R)-1-methyl-4-(5-methyl-1-methylene-hex-4-enyl)cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(4S)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4Z)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4Z)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-.alpha.-bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-.alpha.-bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(-)-6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-1,5-heptadiene
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-beta-bisabolene
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-.gamma.-Bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-1-Methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-1-Methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(Z)-alpha-Bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-alpha-Bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-gamma-bisabolene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(Z)-gamma-bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-gamma-bisabolene
Role
alias
Source
TCMBank
Preferred
No
Name
.alpha.-Bisabolene (Z)
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Bisabolene (Z)
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Heptadiene, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-, (S)-(-)-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexene
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-(S)-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-1-cyclohexene-, (4S)-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
11003-31-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
11003-31-9
Role
alias
Source
TCMBank
Preferred
No
Name
13062-00-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
13062-00-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
13062-00-5
Role
alias
Source
HERB_v2
Preferred
No
Name
13062-00-5
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)- (7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)- (7CI,8CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-, (Z)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptene
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptene
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-methyl-6-(4-methylcyclohex-3-enylidene)hept-2-ene
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-methyl-6-(4-methylcyclohex-3-enylidene)hept-2-ene
Role
alias
Source
TCMBank
Preferred
No
Name
29837-07-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
29837-07-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(1,5-Dimethyl-4-hexenylidene)-1-methylcyclohexene
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(1,5-Dimethyl-4-hexenylidene)-1-methylcyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene
Role
alias
Source
SymMap_v2
Preferred
No
Name
495-61-4
Role
alias
Source
TCMBank
Preferred
No
Name
495-62-5
Role
alias
Source
TCMBank
Preferred
No
Name
495-62-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
6-Methyl-2-(4-methylcyclohex-3-enyl)hept-1,5-diene
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl-2-(4-methylcyclohex-3-enyl)hept-1,5-diene
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1MHWGM
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MHWGM
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS024287123
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS024287123
Role
alias
Source
TCMBank
Preferred
No
Name
Bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
Bisabolene
Role
alias
Source
SymMap_v2
Preferred
No
Name
Bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisabolene (6CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Bisabolene (6CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Bisabolene (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Bisabolene (natural)
Role
alias
Source
SymMap_v2
Preferred
No
Name
C16775
Role
alias
Source
TCMBank
Preferred
No
Name
C16814
Role
alias
Source
TCMBank
Preferred
No
Name
C16814
Role
alias
Source
SymMap_v2
Preferred
No
Name
C19751
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:49237
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:49237
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:49238
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:49238
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:49241
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:49241
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:49263
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1077088
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexene, 1-methyl-4-(5-methyl-1-methylene-4-hexenyl)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-, (4Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-, (4Z)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cyclohexene, 4-(1,5-dimethyl-4-hexenylidene)-1-methyl-, (4Z)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cyclohexene, 4-(1,5-dimethyl-4-hexenylidene)-1-methyl-, (4Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexene, 4-(1,5-dimethyl-4-hexenylidene)-1-methyl-, (Z)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cyclohexene, 4-(1,5-dimethyl-4-hexenylidene)-1-methyl-, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
E452K502K0
Role
alias
Source
TCMBank
Preferred
No
Name
E452K502K0
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 207-805-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 207-805-8
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3331
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA No. 3331
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0622892
Role
alias
Source
TCMBank
Preferred
No
Name
I14-60981
Role
alias
Source
TCMBank
Preferred
No
Name
I14-60981
Role
alias
Source
SymMap_v2
Preferred
No
Name
InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0103060004
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPR0103060004
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0103060013
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2584
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-2584
Role
alias
Source
TCMBank
Preferred
No
Name
Limene
Role
alias
Source
HERB_v2
Preferred
No
Name
Limene
Role
alias
Source
SymMap_v2
Preferred
No
Name
Limene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Limene
Role
alias
Source
TCMBank
Preferred
No
Name
S19BRC22QA
Role
alias
Source
TCMBank
Preferred
No
Name
ST098717
Role
alias
Source
TCMBank
Preferred
No
Name
ST098717
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST50407046
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST50407046
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-E452K502K0
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-E452K502K0
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-E452K502K0
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-E452K502K0
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-E6941S3U3Q component XBGUIVFBMBVUEG-CCEZHUSRSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-E6941S3U3Q component XBGUIVFBMBVUEG-CCEZHUSRSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-S19BRC22QA
Role
alias
Source
TCMBank
Preferred
No
Name
XBGUIVFBMBVUEG-CCEZHUSRSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
XBGUIVFBMBVUEG-CCEZHUSRSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
XZRVRYFILCSYSP-OAHLLOKOSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1846611
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC30731544
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC30731544
Role
alias
Source
SymMap_v2
Preferred
No
Name
alpha-Bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
bisabola-1(10),4,7(11)-triene
Role
alias
Source
TCMBank
Preferred
No
Name
bisabola-1(10),4,7(11)-triene
Role
alias
Source
SymMap_v2
Preferred
No
Name
cis-.alpha.-Bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-alpha-Bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-gamma-Bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-gamma-Bisabolene
Role
alias
Source
TCMBank
Preferred
No
Name
cis-gamma-Bisabolene
Role
alias
Source
SymMap_v2
Preferred
No
Name
cis-gamma-Bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclohexene, 1-methyl-4-(5-methyl-1-methylene-4-hexenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Bisabolen
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Bisabolen
Role
alias
Source
SymMap_v2
Preferred
No
Name
gamma-Bisabolene
Role
alias
Source
SymMap_v2
Preferred
No
Name
gamma-Bisabolene
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Bisabolene, (4Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Bisabolene, (4Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Bisabolene, (4Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Bisabolene, (4Z)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
gamma-Bisabolene, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Bisabolene, (Z)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
gamma-Bisabolene, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Bisabolene, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-beta-Bisabolene
Role
alias
Source
TCMBank
Preferred
No
Name
β-Bisabolene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.Gamma.-Bisabolene4-(1,5-Dimethyl-1,4-Hexadienyl)-1-Methyl-CyclohexeneGamma-bisaboleneβ-bisabolene五味子五味子(北五味子)南鹤虱NAN HE SHIWU WEI ZIChinese MagnoIiavineChinese MagnoliavineWild Carrot Fruit(-)-b-bisabolene,b-bisabolene,6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-1,5-heptadiene(-)-beta-bisabolene(1S)-bisabola-4,7(11),10(15)-triene(1S)-bisabola-4,7(11),10(15)-triene (4S)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene(1Z)-bisabola-1(10),4,7(11)-triene(1Z)-bisabola-1(10),4,7(11)-triene (4Z)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene(4R)-1-methyl-4-(5-methyl-1-methylene-hex-4-enyl)cyclohexene(4R)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene(4S)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene(4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene(4Z)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene(E)-.alpha.-bisabolene(S)-(-)-6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-1,5-heptadiene(S)-1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene(S)-beta-bisabolene(Z)-.gamma.-Bisabolene(Z)-1-Methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene(Z)-alpha-Bisabolene(Z)-gamma-bisabolene.alpha.-Bisabolene (Z)1,5-Heptadiene, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-, (S)-(-)-1-Methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexene1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-(S)-cyclohexene1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-1-cyclohexene-, (4S)-1-Methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene11003-31-913062-00-52,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (Z)-2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)- (7CI,8CI)2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-, (Z)-2-Methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptene2-methyl-6-(4-methylcyclohex-3-enylidene)hept-2-ene29837-07-84-(1,5-Dimethyl-4-hexenylidene)-1-methylcyclohexene4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene495-61-4495-62-56-Methyl-2-(4-methylcyclohex-3-enyl)hept-1,5-dieneAC1MHWGMAKOS024287123Bisabolene (6CI)Bisabolene (natural)C16775C16814C19751CHEBI:49237CHEBI:49238CHEBI:49241CHEBI:49263CHEMBL1077088Cyclohexene, 1-methyl-4-(5-methyl-1-methylene-4-hexenyl)-, (S)-Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-, (4Z)-Cyclohexene, 4-(1,5-dimethyl-4-hexenylidene)-1-methyl-, (4Z)-Cyclohexene, 4-(1,5-dimethyl-4-hexenylidene)-1-methyl-, (Z)-E452K502K0EINECS 207-805-8FEMA No. 3331FT-0622892I14-60981InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3HLMPR0103060004LMPR0103060013LS-2584LimeneS19BRC22QAST098717ST50407046UNII-E452K502K0UNII-E6941S3U3Q component XBGUIVFBMBVUEG-CCEZHUSRSA-NUNII-S19BRC22QAXBGUIVFBMBVUEG-CCEZHUSRSA-NXZRVRYFILCSYSP-OAHLLOKOSA-NZINC1846611ZINC30731544alpha-Bisabolenebisabola-1(10),4,7(11)-trienecis-.alpha.-Bisabolenecis-alpha-Bisabolenecis-gamma-Bisabolenecyclohexene, 1-methyl-4-(5-methyl-1-methylene-4-hexenyl)-gamma-Bisabolengamma-Bisabolene, (4Z)-gamma-Bisabolene, (Z)-l-beta-Bisabolene
Cross References
Trusted external identifiers retained for this final record.
Cas
495-62-5
Herb
HBIN009827HBIN014229HBIN018575HBIN020805HBIN027109
Npass
NPC26111NPC282998NPC7934
Tcmid
245842583936028
Tcmsp
MOL000933
Sym Map
SMIT02194SMIT03427SMIT21460
Tcm Id
15287160461654818998210012100221003210042445324454
Pub Chem
3033866535265362346
Tcmbank
TCMBANKIN019925TCMBANKIN030449TCMBANKIN036274TCMBANKIN037504TCMBANKIN047107TCMBANKIN059984
Etcm Ingredient
.gamma.-Bisabolene4-(1,5-Dimethyl-1,4-hexadienyl)-1-methyl-cyclohexeneβ-bisabolene
Itcmdb Generated
ITX-INGREDIENT-1FA52BB74F45ITX-INGREDIENT-9AC38E73F094ITX-INGREDIENT-C7B0C85C612FITX-INGREDIENT-D0115E629DADITX-INGREDIENT-D15AD1114077ITX-INGREDIENT-F282C65D2DBB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.89629
Jx
2.42641
Jy
2.42641
Bic
0.70857
Cic
0.91106
Phi
4.71778
Sic
0.7607
Log D
4.828
Sc 0
14
Sc 1
14
Sc 2
17
Type
Other ingredients
Alog P
4.828
Chi 0
10.3889
Chi 1
6.69837
Chi 2
5.70012
In Ch I
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-
Mol Wt
204.357
Pmi X
33.0748
Energy
1.94
Sc 3 C
3
Sc 3 P
18
Smiles
C1([H])=C([H])C([H])([H])[C@]([H])(\C(\C([H])([H])[H])=C([H])\C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C1([H])[H]CC1=CCC(=C(C)CCC=C(C)C)CC1CC1=CCC(CC1)C(=CCC=C(C)C)C
Zagreb
62
Chi 3 C
0.81061
Chi 3 P
3.8955
Chi V 0
9.71517
Chi V 1
5.64884
Chi V 2
4.44669
Kappa 1
12.0714
Kappa 2
6.4775
Kappa 3
4.88888
Mol Log P
5.0354000000000055.179500000000004
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
67.073
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.96407
In Ch Ikey
XBGUIVFBMBVUEG-CCEZHUSRSA-NYHBUQBJHSRGZNF-AUWJEWJLSA-N
Is Chiral
0
Ob Score
20.7759073620.77624.5878185824.587819
Suppress
0
Tcm Name
五味子五味子(北五味子)南鹤虱
Admet Bbb
1.338
Chi V 3 C
0.59967
Chi V 3 P
2.87893
Es Sum D O
0
Es Sum T N
0
E Adj Equ
130.454
E Adj Mag
172.974
Hba Count
0
Hbd Count
0
Iac Total
34.7068
Jurs Rasa
1
Jurs Rncg
0.11569
Jurs Rncs
4.02398
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
401.417
Jurs Tasa
401.417
Jurs Tpsa
0
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
62.6756
Shadow Xz
41.1958
Shadow Yz
21.9148
Shadow Nu
3.12926
Tcm Name2
NAN HE SHIWU WEI ZI
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/2520.mol2/TCM_database/2007_3d_all/02411.mol2/TCM_database/2007_3d_all/02412.mol2
Reference
22, 6, 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
11.2956
Kappa 2 Am
5.84729
Kappa 3 Am
4.3388
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
9.31
Es Sum Dss C
2.99
Es Sum S Ch3
6.598
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-401.417
Jurs Dpsa 3
21.212
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.76431
Jurs Fnsa 3
-0.05285
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
401.417
Jurs Pnsa 2
-306.805
Jurs Pnsa 3
-21.212
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
161.135
Jurs Wnsa 2
-123.157
Jurs Wnsa 3
-8.51484
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese MagnoIiavineChinese MagnoliavineWild Carrot Fruit
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
4.956
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.81
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.829
Admet Ext Ppb
0.347268
Drug Likeness
0.5560.565
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
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
2
Es Count S Ch3
3
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
22
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.70221
Shadow Xyfrac
0.64784
Shadow Xzfrac
0.7388
Shadow Yzfrac
0.70884
Strain Energy
0.34
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
190.172
Molecular Sasa
427.129
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2094
Shadow Ylength
7.32397
Shadow Zlength
4.22123
Admet Bbb Level
0
Isomeric Smiles
CC1=CC/C(=C(/C)\CCC=C(C)C)/CC1CC1=CCC(CC1)/C(=C\CC=C(C)C)/C
Molecular Savol
367.155
Molecule Weight
204.39218.42
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.621863
Admet Solubility
-5.057
Canonical Smiles
CC1=CCC(=C(C)CCC=C(C)C)CC1CC1=CCC(CC1)C(=CCC=C(C)C)C
Herb Alias Names
(Z)-alpha-Bisabolenecis-alpha-Bisabolene29837-07-8alpha-Bisabolenecis-.alpha.-Bisabolene(E)-.alpha.-bisabolene(Z)-.alpha.-Bisabolene.alpha.-Bisabolene (Z)2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (Z)-CHEBI:49241
Minimized Energy
1.6
Molecular Weight
190.170204.190218.200
Molecular Volume
187.96
Molecular Weight
190.324204.35 g/mol
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C14H22C15H24C16H26
Molecular Formula
C14H22C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.523
Admet Ext Hepatotoxic
-7.62008
Admet Unknown Alog P98
0
Molecular Surface Area
241.93
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
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.24653
Fda Maximum Daily Dose (Fdamdd)
0.0210.0750.830
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6996
Admet Ext Ppb Applicability#Mdpvalue
0.990994
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.76609
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005571
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.936661
Quantitative Estimate Of Drug Likeness（Qed）
0.5520.5560.568