ITCMDBv1
IngredientID 8855

8-gingerol

C19H30O4

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 4Ingredient: 1Reference: 1Target: 11Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8855
Core Entity Id
13010
Source Entity Count
1
Preferred Name
8-gingerol
Name En
Pubchem Id
168114
Smiles Canonical
CCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Molecular Formula
C19H30O4
Molecular Weight
322.4450
Inchikey
BCIWKKMTBRYQJU-INIZCTEOSA-N
Inchi
InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1
Isomeric Smiles
CCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Cas Id
23513-08-8
Ob Score
3.0137
Mol Logp
4.0140
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
12
Drug Likeness
0.5710
Polar Surface Area
66.7600
Molecular Volume
291.8900
Alogp
4.5510

Names

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

Name
(8)-Gingerol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(8)-gingerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-Gingerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-gingerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[8]-Gingerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
芳香姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FANG XIANG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Aromatic Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5s)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5s)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(+)-[8]-Gingerol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-dodecanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-dodecanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(3-Methoxy-4-hydroxyphenyl)-5-hydroxy-3-dodecanone
Role
alias
Source
TCMBank
Preferred
No
Name
23513-08-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
23513-08-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Dodecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)dodecan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
77398-92-6
Role
alias
Source
TCMBank
Preferred
No
Name
8-Gingerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Gingerol
Role
alias
Source
HERB_v2
Preferred
No
Name
8-gingerol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQNFG
Role
alias
Source
TCMBank
Preferred
No
Name
BCIWKKMTBRYQJU-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
CG0023
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2G0224
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10414992
Role
alias
Source
TCMBank
Preferred
No
Name
Gingerol
Role
alias
Source
TCMBank
Preferred
No
Name
LB0IJB138K
Role
alias
Source
itcmdb_public
Preferred
No
Name
LB0IJB138K
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00877794
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00877794
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4883453
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-LB0IJB138K
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-LB0IJB138K
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(8)-Gingerol[8]-Gingerol芳香姜FANG XIANG JIANGAromatic Ginger(5s)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one(S)-(+)-[8]-Gingerol(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-dodecanone(S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one1-(3-Methoxy-4-hydroxyphenyl)-5-hydroxy-3-dodecanone23513-08-83-Dodecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)dodecan-3-one77398-92-6AC1NQNFGBCIWKKMTBRYQJU-UHFFFAOYSA-NCG0023CTK2G0224DTXSID10414992GingerolLB0IJB138KMFCD00877794SCHEMBL4883453UNII-LB0IJB138K

Cross References

Trusted external identifiers retained for this final record.

Cas
23513-08-830462-35-2
Herb
HBIN013739HBIN013740HBIN013741
Npass
NPC12022NPC147288
Tcmid
310328395
Tcmsp
MOL002497MOL006120MOL006131
Sym Map
SMIT04719SMIT07788SMIT15551SMIT19209
Tcm Id
1000110002142151421614217142181421914220147721511315245158191599116147162701627116272162731929219445194461944719448
Pub Chem
1681145275725
Tcmbank
TCMBANKIN040649TCMBANKIN040850TCMBANKIN060929
Etcm Ingredient
[8]-Gingerol
Itcmdb Generated
ITX-INGREDIENT-2B721478AA07ITX-INGREDIENT-694A34BED3A0

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.91486
Jx
2.19556
Jy
2.27237
Bic
0.82333
Cic
0.60869
Phi
9.75977
Sic
0.86543
Log D
4.55
Sc 0
23
Sc 1
23
Sc 2
28
Type
Blood ingredients,Other ingredients
Alog P
4.551
Chi 0
17.0791
Chi 1
11.0621
Chi 2
9.05097
In Ch I
InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1
Mol Wt
322.445
Pmi X
82.374283.0957
Cas Id
23513-08-8
Energy
13.5114.08
Sc 3 C
5
Sc 3 P
31
Smiles
CCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Zagreb
102
37 Flag
37
Chi 3 C
1.18384
Chi 3 P
6.66838
Chi V 0
14.3843
Chi V 1
8.62059
Chi V 2
6.10571
C Count
19
Kappa 1
21.0435
Kappa 2
12.375
Kappa 3
9.15712
Mol Log P
4.014000000000005
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
92.023
Chi 3 Ch
0
Dipole X
4.180136.35236
Dipole Y
-1.126784.95474
Dipole Z
0.637760.64628
Iac Mean
1.27664
In Ch Ikey
BCIWKKMTBRYQJU-INIZCTEOSA-N
Is Chiral
0
Ob Score
3.0137206923.0137213.0147.0077.0073857.007385336
Suppress
01
Tcm Name
芳香姜
Admet Bbb
0.179
Chi V 3 C
0.47248
Chi V 3 P
4.04084
Es Sum D O
11.942
Es Sum T N
0
E Adj Equ
257.782
E Adj Mag
325.212
Hba Count
2
Hbd Count
2
Iac Total
67.6624
Jurs Rasa
0.782490.78513
Jurs Rncg
0.20314
Jurs Rncs
6.965057.05211
Jurs Rpcg
0.27774
Jurs Rpcs
1.811241.87832
Jurs Rpsa
0.214860.2175
Jurs Sasa
590.159597.405
Jurs Tasa
461.798469.044
Jurs Tpsa
128.361
Num Atoms
23
Num Bonds
23
Num Rings
1
Shadow Xy
100.03299.8804
Shadow Xz
68.75968.7675
Shadow Yz
25.567425.6283
Shadow Nu
5.173155.17827
Tcm Name2
FANG XIANG JIANG
V Adj Equ
225.475
V Adj Mag
254.084
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/生姜/structure/8-gingerol.mol2/TCM_database/2007_3d_all/08396.mol2
Reference
2, 4449
Chi V 3 Ch
0
Dipole Mag
6.483816.51381
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
19.46
Es Sum Ss O
5.054
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.8159
Kappa 2 Am
11.328
Kappa 3 Am
8.25671
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.102
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.463
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.081
Es Sum S Ch3
3.678
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-313.37-319.167
Jurs Dpsa 3
67.810467.9293
Jurs Fnsa 1
0.765490.76712
Jurs Fnsa 2
-1.47963-1.48279
Jurs Fnsa 3
-0.10262-0.10361
Jurs Fpsa 1
0.232870.2345
Jurs Fpsa 2
0.113460.11425
Jurs Fpsa 3
0.011090.01129
Jurs Pnsa 1
451.765458.286
Jurs Pnsa 2
-873.216-885.82
Jurs Pnsa 3
-61.1449-61.3033
Jurs Ppsa 1
138.395139.119
Jurs Ppsa 3
6.625996.66553
Jurs Wnsa 1
266.613273.782
Jurs Wnsa 2
-515.336-529.194
Jurs Wnsa 3
-36.0852-36.6229
Jurs Wpsa 1
81.674883.1104
Jurs Wpsa 3
3.933723.9584
Num Pi Bonds
0
Tcm Name En
Aromatic Ginger
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.731
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.516
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
4.551
Admet Ext Ppb
1.27735
Drug Likeness
0.571
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
6
Organic Count
23
Rad Of Gyration
4.720164.72721
Shadow Xyfrac
0.536760.53968
Shadow Xzfrac
0.723580.7244
Shadow Yzfrac
0.711410.71536
Strain Energy
16.6817.29
Es Count Ss Ch2
9
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
322.214
Molecular Sasa
591.367
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.171422.1716
Shadow Ylength
8.347358.4053
Shadow Zlength
4.281614.28589
Admet Bbb Level
1
Isomeric Smiles
CCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Molecular Savol
508.637
Molecule Weight
322.49868.75
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.67323
Admet Solubility
-3.419
Canonical Smiles
CCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Herb Alias Names
8-Gingerol23513-08-8[8]-Gingerol(5s)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-dodecanoneUNII-LB0IJB138KLB0IJB138K(S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-oneMFCD00877794
Minimized Energy
-3.17-3.21
Molecular Weight
322.210
Molecular Volume
291.89301.83
Molecular Weight
322.439322.44g/mol868.7
Molecule Formula
C19H30O4
Num Macro Chains
0
Molecular Formula
C19H30O4
Molecular Formula
C19H30O4C43H32O20
Molecular Formula
C19H30O4
Num Rotatable Bonds
12
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7788.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
12
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.114
Admet Ext Hepatotoxic
-12.1404
Admet Unknown Alog P98
0
Molecular Surface Area
370.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.203
Admet Ext Ppb Applicability#Md
11.6846
Fda Maximum Daily Dose (Fdamdd)
0.896
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.6918
Admet Ext Ppb Applicability#Mdpvalue
0.180027
Molecular Fractional Polar Surface Area
0.18
Admet Ext Hepatotoxic Applicability#Md
11.7693
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000406
Quantitative Estimate Of Drug Likeness（Qed）
0.571