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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 10Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37245
- Core Entity Id
- 44605
- Source Entity Count
- 1
- Preferred Name
- Zingiberene
- Name En
- Pubchem Id
- 57386731
- Smiles Canonical
- CC1=CCC(C=C1)C(C)CCC=C(C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- KKOXKGNSUHTUBV-LSDHHAIUSA-N
- Inchi
- InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1
- Isomeric Smiles
- CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C
- Cas Id
- 495-60-3
- Ob Score
- 18.7971
- Mol Logp
- 4.8913
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5720
- Polar Surface Area
- 0.0000
- Molecular Volume
- 204.7700
- Alogp
- 5.0800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Α-Zingiberene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Zingiberene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zingiberene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zingiberene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
zingiberene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Α-Zingiberene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
生姜;干姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN JIANG ;SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Ginger Dried Rhizome;Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
Role
alias
Source
TCMBank
Preferred
No
Name
(5R)-5-[(1S)-1,5-dimethylhex-4-enyl]-2-methylcyclohexa-1,3-diene
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-2-Methyl-5-[(1R)-1,5-dimethyl-4-hexenyl]-1,3-cyclohexadiene
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-5-[(1R)-1,5-dimethyl-4-hexenyl]-2-methyl-1,3-cyclohexadiene
Role
alias
Source
TCMBank
Preferred
No
Name
(S-(R*,S*))-5-(1,5-Dimethylhexen-4-yl)-2-methyl-1,3-cyclohexa-1,3-diene
Role
alias
Source
TCMBank
Preferred
No
Name
.alpha.-Sesquiphellandrene
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Sesquiphellandrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Cyclohexadiene, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, (S-(R*,S*))-
Role
alias
Source
TCMBank
Preferred
No
Name
495-60-3
Role
alias
Source
TCMBank
Preferred
No
Name
495-60-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
495-60-3
Role
alias
Source
HERB_v2
Preferred
No
Name
8XOC63EI5F
Role
alias
Source
HERB_v2
Preferred
No
Name
8XOC63EI5F
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015968402
Role
alias
Source
TCMBank
Preferred
No
Name
C09750
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:583099
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL479020
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-804-2
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01030039
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-8XOC63EI5F
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8XOC63EI5F
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC44431718
Role
alias
Source
TCMBank
Preferred
No
Name
Zingiberene
Role
alias
Source
TCMBank
Preferred
No
Name
Zingiberene from ginger
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zingiberene from ginger
Role
alias
Source
HERB_v2
Preferred
No
Name
a-zingiberene
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-zingiberene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Zingiberene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Zingiberene
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Zingiberene
Role
alias
Source
itcmdb_public
Preferred
No
Name
ent-Zingiberene
Role
alias
Source
TCMBank
Preferred
No
Name
5-(1,5-dimethyl-4-hexenyl)-2-methyl-1,3-cyclohexadiene-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Zingiberene
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Zingiberene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Cyclohexadiene, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, [S-(R*,S*)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-5-(6-methylhept-5-en-2-yl)cyclohexa-1,3-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(1,5-Dimethyl-4-hexenyl)-2-methyl-1,3-cyclohexadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha -zingibirene
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Zingiberene
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-5-[(1R)-1,5-Dimethylhex-4-Enyl]-2-Methylcyclohexa-1,3-Diene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(5S)-5-[(1R)-1,5-dimethylhex-4-enyl]-2-methylcyclohexa-1,3-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5s)-5-[(1r)-1,5-dimethylhex-4-enyl]-2-methylcyclohexa-1,3-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-zingiberene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-zingiberene
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-5-[(1R)-1,5-dimethylhex-4-enyl]-2-methyl-cyclohexa-1,3-diene
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-methyl-5-((R)-6-methylhept-5-en-2-yl)cyclohexa-1,3-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
[S-(R*,S*)]-5-(1,5-dimethylhexen-4-yl)-2-methyl-1,3-cyclohexa-1,3-diene
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Α-Zingiberene生姜;干姜GAN JIANG ;SHENG JIANGCommon Ginger Dried Rhizome;Fresh Common Ginger(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene(5R)-5-[(1S)-1,5-dimethylhex-4-enyl]-2-methylcyclohexa-1,3-diene(5S)-2-Methyl-5-[(1R)-1,5-dimethyl-4-hexenyl]-1,3-cyclohexadiene(5S)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene(5S)-5-[(1R)-1,5-dimethyl-4-hexenyl]-2-methyl-1,3-cyclohexadiene(S-(R*,S*))-5-(1,5-Dimethylhexen-4-yl)-2-methyl-1,3-cyclohexa-1,3-diene.alpha.-Sesquiphellandrene1,3-Cyclohexadiene, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, (S-(R*,S*))-495-60-38XOC63EI5FAKOS015968402C09750CHEBI:583099CHEMBL479020EINECS 207-804-2LMPR01030039UNII-8XOC63EI5FZINC44431718Zingiberene from gingera-zingiberenealpha-Zingibereneent-Zingiberene5-(1,5-dimethyl-4-hexenyl)-2-methyl-1,3-cyclohexadiene-(-)-Zingiberene.alpha.-Zingiberene1,3-Cyclohexadiene, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, [S-(R*,S*)]-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohexa-1,3-diene5-(1,5-Dimethyl-4-hexenyl)-2-methyl-1,3-cyclohexadienealpha -zingibirenel-Zingiberene(5S)-5-[(1R)-1,5-Dimethylhex-4-Enyl]-2-Methylcyclohexa-1,3-Diene(+)-zingiberene(5S)-5-[(1R)-1,5-dimethylhex-4-enyl]-2-methyl-cyclohexa-1,3-diene(S)-2-methyl-5-((R)-6-methylhept-5-en-2-yl)cyclohexa-1,3-diene[S-(R*,S*)]-5-(1,5-dimethylhexen-4-yl)-2-methyl-1,3-cyclohexa-1,3-diene
Cross References
Trusted external identifiers retained for this final record.
Cas
495-60-3
Hit
C0630
Herb
HBIN048992HBIN010952HBIN011922HBIN015746
Npass
NPC20410NPC242314NPC183670NPC286931
Tcmid
229884298234867
Tcmsp
MOL000895MOL000929
Sym Map
SMIT01662SMIT03397SMIT27596SMIT03423
Tcm Id
17218306856
Pub Chem
573867319277652125311127403
Tcmbank
TCMBANKIN019476TCMBANKIN021392TCMBANKIN057621TCMBANKIN036070TCMBANKIN003714
Etcm Ingredient
Zingiberene(5S)-5-[(1R)-1,5-dimethylhex-4-enyl]-2-methylcyclohexa-1,3-diene
Itcmdb Generated
ITX-INGREDIENT-11FDB501E573ITX-INGREDIENT-823F988AA4F4ITX-INGREDIENT-956090917973ITX-INGREDIENT-8CEA24BA7C80
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32323
Jx
2.32704
Jy
2.32704
Bic
0.79695
Cic
0.58365
Phi
4.87247
Sic
0.8506
Log D
5.08
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
5.08
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/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1
Mol Wt
204.3569999999999
Pmi X
34.9779
Cas Id
495-60-3
Energy
0.57
Sc 3 C
4
Sc 3 P
20
Smiles
CC1=CCC(C=C1)C(C)CCC=C(C)C[C@@]1([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])=C1[H]
Zagreb
68
Chi 3 C
1.09929
Chi 3 P
4.30619
Chi V 0
10.5854
Chi V 1
6.07636
Chi V 2
5.04292
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
5.03999
Mol Log P
4.891300000000005
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
71.622
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
0
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
KKOXKGNSUHTUBV-LSDHHAIUSA-N
Is Chiral
0
Ob Score
18.79706313
Suppress
01
Tcm Name
生姜;干姜
Admet Bbb
1.416
Chi V 3 C
0.82712
Chi V 3 P
3.22379
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
0.10727
Jurs Rncs
2.46138
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
66.2682
Shadow Xz
48.461
Shadow Yz
23.2786
Shadow Nu
3.31502
Tcm Name2
GAN JIANG ;SHENG JIANG
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/9108.mol2
Reference
2, 658
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
9.375
Es Sum Dss C
2.861
Es Sum S Ch3
8.914
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
22.3241
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.79994
Jurs Fnsa 3
-0.05234
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
426.535
Jurs Pnsa 2
-341.202
Jurs Pnsa 3
-22.3241
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
181.932
Jurs Wnsa 2
-145.535
Jurs Wnsa 3
-9.52201
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Common Ginger Dried Rhizome;Fresh Common Ginger
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
3.779
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.569
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
5.08
Admet Ext Ppb
1.38236
Drug Likeness
0.572
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
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
2.68816
Shadow Xyfrac
0.64301
Shadow Xzfrac
0.74853
Shadow Yzfrac
0.74879
Strain Energy
0.11
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
442.216
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6499
Shadow Ylength
7.03473
Shadow Zlength
4.41924
Admet Bbb Level
0
Isomeric Smiles
CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C
Molecular Savol
379.204
Molecule Weight
204.355|204.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.067098
Admet Solubility
-5.279
Canonical Smiles
CC1=CCC(C=C1)C(C)CCC=C(C)C
Herb Alias Names
495-60-3Zingiberene from gingera-zingiberenealpha-Zingiberene.alpha.-SesquiphellandreneUNII-8XOC63EI5F(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene8XOC63EI5F(-)-alpha-zingiberene
Minimized Energy
0.46
Molecular Weight
204.190
Molecular Volume
204.77
Molecular Weight
204.35 g/mol204.351
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
4
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
1662.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.8
Admet Ext Hepatotoxic
-7.27949
Admet Unknown Alog P98
0
Molecular Surface Area
260.91
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
8.91394
Fda Maximum Daily Dose (Fdamdd)
0.335
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.2131
Admet Ext Ppb Applicability#Mdpvalue
0.997785
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.05341
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.084923
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.430224
Quantitative Estimate Of Drug Likeness（Qed）
0.572