ITCMDBv1
IngredientID 9935

Alpha-bisabolene

C15H24

Back to Browse

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: 1Links: 12
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9935
Core Entity Id
14211
Source Entity Count
1
Preferred Name
Alpha-bisabolene
Name En
Pubchem Id
5315468
Smiles Canonical
CC(C)=CC/C=C(/C)[C@H]1CC=C(C)CC1
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
YHBUQBJHSRGZNF-UHFFFAOYSA-N
Inchi
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
Isomeric Smiles
CC1=CCC(CC1)C(=CCC=C(C)C)C
Cas Id
Ob Score
Mol Logp
5.0354
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
3
Drug Likeness
0.5650
Polar Surface Area
0.0000
Molecular Volume
206.8200
Alogp
5.2750

Names

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

Name
Alpha-Bisabolene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-bisabolene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-bisabolene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclohexene,4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclohexene,4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Bisabolene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-bisabolene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,8,12-Bisabolatriene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8,12-Bisabolatriene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
17627-44-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
17627-44-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methyl-2-(4-methylcyclohex-3-enyl)hept-2,5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl-2-(4-methylcyclohex-3-enyl)hept-2,5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 4-(1,5-dimethyl-1,4-hexadien-1-yl)-1-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 4-(1,5-dimethyl-1,4-hexadien-1-yl)-1-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
SUQ209P6FX
Role
alias
Source
itcmdb_public
Preferred
No
Name
SUQ209P6FX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-SUQ209P6FX
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SUQ209P6FX
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha1-Bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha1-Bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
(Z)-alpha-bisabolene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4R)-4-[(1Z)-1,5-Dimethylhexa-1,4-Dienyl]-1-Methylcyclohexene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4S)-4-[(1Z)-1,5-Dimethylhexa-1,4-Dienyl]-1-Methylcyclohexene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4R)-4-[(1Z)-1,5-dimethylhexa-1,4-dienyl]-1-methylcyclohexene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4S)-4-[(1Z)-1,5-dimethylhexa-1,4-dienyl]-1-methylcyclohexene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4r)-4-[(1z)-1,5-dimethylhexa-1,4-dienyl]-1-methylcyclohexene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4s)-4-[(1z)-1,5-dimethylhexa-1,4-dienyl]-1-methylcyclohexene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,9Z)-bisabola-4,7(11),9-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9Z)-bisabola-4,7(11),9-triene (4R)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,9Z)-bisabola-4,7(11),9-triene (4S)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R)-1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-4-[(1Z)-1,5-dimethylhexa-1,4-dienyl]-1-methyl-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(4S)-1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(4S)-4-[(1Z)-1,5-dimethylhexa-1,4-dienyl]-1-methyl-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(R,Z)-alpha-bisabolene
Role
alias
Source
HERB_v2
Preferred
No
Name
(S,Z)-alpha-bisabolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
58845-44-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:49245
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:49246
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 4-((1Z)-1,5-dimethyl-1,4-hexadien-1-yl)-1-methyl-, (4S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 4-((1Z)-1,5-dimethyl-1,4-hexadienyl)-1-methyl-, (4S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-, (S-(Z))-
Role
alias
Source
HERB_v2
Preferred
No
Name
L0VRY82PKO
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0103060010
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27121559
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-L0VRY82PKO
Role
alias
Source
HERB_v2
Preferred
No
Name
YHBUQBJHSRGZNF-GSHXUFRSSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Bisabolene, (Z)-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Cyclohexene,4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-香橼Citrus medica LXIANG YUAN1,8,12-Bisabolatriene1-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohexene17627-44-06-Methyl-2-(4-methylcyclohex-3-enyl)hept-2,5-dieneCyclohexene, 4-(1,5-dimethyl-1,4-hexadien-1-yl)-1-methyl-Cyclohexene, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-SUQ209P6FXUNII-SUQ209P6FXalpha1-Bisabolene5.理气药(22-22)qi-regulating medicinal(Z)-alpha-bisabolene(4R)-4-[(1Z)-1,5-Dimethylhexa-1,4-Dienyl]-1-Methylcyclohexene(4S)-4-[(1Z)-1,5-Dimethylhexa-1,4-Dienyl]-1-Methylcyclohexene(1R,9Z)-bisabola-4,7(11),9-triene(1R,9Z)-bisabola-4,7(11),9-triene (4R)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene(1S,9Z)-bisabola-4,7(11),9-triene (4S)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene(4R)-1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexene(4R)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene(4R)-4-[(1Z)-1,5-dimethylhexa-1,4-dienyl]-1-methyl-cyclohexene(4S)-1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexene(4S)-4-[(1Z)-1,5-dimethylhexa-1,4-dienyl]-1-methyl-cyclohexene(R,Z)-alpha-bisabolene(S,Z)-alpha-bisabolene58845-44-6CHEBI:49245CHEBI:49246Cyclohexene, 4-((1Z)-1,5-dimethyl-1,4-hexadien-1-yl)-1-methyl-, (4S)-Cyclohexene, 4-((1Z)-1,5-dimethyl-1,4-hexadienyl)-1-methyl-, (4S)-Cyclohexene, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-, (S-(Z))-L0VRY82PKOLMPR0103060010Q27121559UNII-L0VRY82PKOYHBUQBJHSRGZNF-GSHXUFRSSA-Nalpha-Bisabolene, (Z)-

Cross References

Trusted external identifiers retained for this final record.

Cas
25532-79-0
Herb
HBIN015408HBIN022257HBIN010839HBIN010881
Npass
NPC303305NPC5946
Tcmid
24112839334742352643986942969
Tcmsp
MOL000980MOL012844
Sym Map
SMIT14477SMIT19051SMIT03466SMIT13572
Tcm Id
6961
Pub Chem
5315468865971325268324798702
Tcmbank
TCMBANKIN041426TCMBANKIN030858TCMBANKIN021541TCMBANKIN023759
Etcm Ingredient
alpha-Bisabolene(Z)-alpha-bisabolene
Itcmdb Generated
ITX-INGREDIENT-B67987FA63BEITX-INGREDIENT-E68B77A4668CITX-INGREDIENT-3B5152868714ITX-INGREDIENT-61F424231220

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.92323
Jx
2.46592
Jy
2.46592
Bic
0.70102
Cic
0.98365
Phi
4.87247
Sic
0.74822
Log D
5.275
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
5.275
Chi 0
11.2591
Chi 1
7.09222
Chi 2
6.32198
In Ch I
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
Mol Wt
204.357
Pmi X
71.1955
Energy
5.16
Sc 3 C
4
Sc 3 P
20
Smiles
C1([H])([H])[C@@]([H])(\C(=C([H])/C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H]
Zagreb
68
37 Flag
37
Chi 3 C
1.09929
Chi 3 P
4.30619
Chi V 0
10.6378
Chi V 1
6.04949
Chi V 2
4.98709
C Count
15
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
5.03999
Mol Log P
5.035400000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1
Alog P Mr
71.355
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
YHBUQBJHSRGZNF-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
香橼
Admet Bbb
1.476
Chi V 3 C
0.8038
Chi V 3 P
3.24784
Es Sum D O
0
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.10743
Jurs Rncs
3.08782
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
426.535
Jurs Tasa
426.535
Jurs Tpsa
0
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
66.1851
Shadow Xz
43.185
Shadow Yz
29.2165
Shadow Nu
2.72064
Tcm Name2
Citrus medica L
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/alpha-bisabolene.mol2
Reference
2
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
5.94671
Kappa 3 Am
4.50516
Num Hdonors
0
Num Chains
4
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
7.103
Es Sum Dss C
4.567
Es Sum S Ch3
8.863
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-426.535
Jurs Dpsa 3
20.7596
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.79076
Jurs Fnsa 3
-0.04868
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
426.535
Jurs Pnsa 2
-337.286
Jurs Pnsa 3
-20.7596
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
181.932
Jurs Wnsa 2
-143.864
Jurs Wnsa 3
-8.85472
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
XIANG YUAN
Level1 Name
5.理气药(22-22)
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
4.994
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.804
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
5.275
Admet Ext Ppb
1.33837
Drug Likeness
0.565
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
3
Es Count Dss C
3
Es Count S Ch3
4
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
6
Organic Count
15
Rad Of Gyration
2.29494
Shadow Xyfrac
0.57138
Shadow Xzfrac
0.68606
Shadow Yzfrac
0.68622
Strain Energy
1.51
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
204.188
Molecular Sasa
444.372
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0864
Shadow Ylength
8.85144
Shadow Zlength
4.81004
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CCC(CC1)C(=CCC=C(C)C)C
Molecular Savol
380.189
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
1.41905
Admet Solubility
-5.544
Canonical Smiles
CC1=CCC(CC1)C(=CCC=C(C)C)C
Herb Alias Names
17627-44-01-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohexene6-Methyl-2-(4-methylcyclohex-3-enyl)hept-2,5-dieneCyclohexene, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-1,8,12-Bisabolatrienealpha1-BisaboleneUNII-SUQ209P6FXSUQ209P6FXCyclohexene, 4-(1,5-dimethyl-1,4-hexadien-1-yl)-1-methyl-
Minimized Energy
3.65
Molecular Weight
204.190
Molecular Volume
206.82
Molecular Weight
204.351
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
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
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.567
Admet Ext Hepatotoxic
-9.43254
Admet Unknown Alog P98
0
Molecular Surface Area
263.45
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
9.30023
Fda Maximum Daily Dose (Fdamdd)
0.053
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6872
Admet Ext Ppb Applicability#Mdpvalue
0.988949
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.31642
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005716
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.306299
Quantitative Estimate Of Drug Likeness（Qed）
0.565