ITCMDBv1
IngredientID 7619

6-gingerol

C17H26O4

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
Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 15Links: 40
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7619
Core Entity Id
11651
Source Entity Count
1
Preferred Name
6-gingerol
Name En
Pubchem Id
23786427
Smiles Canonical
CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Molecular Formula
C17H26O4
Molecular Weight
294.3910
Inchikey
AIULWNKTYPZYAN-GOSISDBHSA-N
Inchi
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1
Isomeric Smiles
CCCCCCCCC[C@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Cas Id
23513-14-6
Ob Score
19.1377
Mol Logp
3.2338
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
10
Drug Likeness
0.4730
Polar Surface Area
66.7600
Molecular Volume
267.1900
Alogp
3.6380

Names

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

Name
(5R)-5-Hydroxy-1-(4-Hydroxy-3-Methoxyphenyl)Tetradecan-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(5R)-5-Hydroxy-1-(4-Hydroxy-3-Methoxyphenyl)Tetradecan-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5r)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5r)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-Gingerol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-gingerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-gingerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-gingerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[6]-gingerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zingiber officinale
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R)-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)tetradecan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6)-Gingerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(+)-[6]Gingerol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(6)-Gingerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1391-73-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1391-73-7
Role
alias
Source
HERB_v2
Preferred
No
Name
23513-14-6
Role
alias
Source
HERB_v2
Preferred
No
Name
23513-14-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001270
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001270
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001270
Role
alias
Source
HERB_v2
Preferred
No
Name
BRD-K96944268-001-01-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRD-K96944268-001-01-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:143749
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:143749
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001219
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001219
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001219
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169514-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00169514-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169514-02
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00169514-02
Role
alias
Source
HERB_v2
Preferred
No
Name
[6]-Gingerol
Role
alias
Source
HERB_v2
Preferred
No
Name
gingerol
Role
alias
Source
HERB_v2
Preferred
No
Name
gingerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing 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
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(5R)-5-Hydroxy-1-(4-Hydroxy-3-Methoxyphenyl)Tetradecan-3-One[6]-gingerol生姜Zingiber officinale(5R)-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)tetradecan-3-one(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one(6)-Gingerol(S)-(+)-[6]Gingerol(S)-(6)-Gingerol(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one1391-73-723513-14-6ACon1_001270BRD-K96944268-001-01-4CHEBI:143749MEGxp0_001219NCGC00169514-01NCGC00169514-02gingerol1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
1391-73-723513-14-6
Hit
C0707
Herb
HBIN011899HBIN012366
Npass
NPC20287
Tcmid
231882389983938394
Tcmsp
MOL002467MOL006960
Sym Map
SMIT00159SMIT08491SMIT15549SMIT15550SMIT18460
Tcm Id
147711598940637564
Pub Chem
2378642744279390942
Tcmbank
TCMBANKIN019450TCMBANKIN022922
Etcm Ingredient
(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one[6]-gingerol
Itcmdb Generated
ITX-INGREDIENT-71DED486D685ITX-INGREDIENT-CC1362481B8AITX-INGREDIENT-F6CC0BB40A4B

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.01136
Jx
2.28837
Jy
2.37411
Bic
0.8638
Cic
0.38095
Phi
8.19765
Sic
0.91326
Log D
3.638
Sc 0
21
Sc 1
21
Sc 2
26
Type
Other ingredients
Alog P
3.638
Chi 0
15.6649
Chi 1
10.0621
Chi 2
8.34386
In Ch I
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m1/s1
Mol Wt
294.391350.499
Pmi X
57.9727
Cas Id
23513-14-6
Energy
14.4
Sc 3 C
5
Sc 3 P
29
Smiles
CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)Oc1(O[H])c(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1[H]
Zagreb
94
37 Flag
37
Chi 3 C
1.18384
Chi 3 P
6.16838
Chi V 0
12.9701
Chi V 1
7.62059
Chi V 2
5.3986
C Count
17
Kappa 1
19.0476
Kappa 2
10.6805
Kappa 3
7.70511
Mol Log P
3.2338000000000024.794200000000007
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.822
Chi 3 Ch
0
Dipole X
3.98507
Dipole Y
-1.20181
Dipole Z
-0.67367
Iac Mean
1.30568
In Ch Ikey
AIULWNKTYPZYAN-GOSISDBHSA-NNLDDIKRKFXEWBK-AWEZNQCLSA-N
Is Chiral
0
Ob Score
19.13771119.1377113519.13835.6385478735.639
Suppress
0
Tcm Name
生姜
Admet Bbb
-0.103
Chi V 3 C
0.47248
Chi V 3 P
3.54084
Es Sum D O
11.84
Es Sum T N
0
E Adj Equ
230.79
E Adj Mag
296.423
Hba Count
2
Hbd Count
2
Iac Total
61.3674
Jurs Rasa
0.76085
Jurs Rncg
0.21499
Jurs Rncs
7.37161
Jurs Rpcg
0.27774
Jurs Rpcs
2.07957
Jurs Rpsa
0.23914
Jurs Sasa
541.235
Jurs Tasa
411.802
Jurs Tpsa
129.433
Num Atoms
21
Num Bonds
21
Num Rings
1
Shadow Xy
89.9845
Shadow Xz
60.9031
Shadow Yz
23.4773
Shadow Nu
4.55543
V Adj Equ
200.089
V Adj Mag
226.477
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/生姜/structure/6-gingerol.mol2
Chi V 3 Ch
0
Dipole Mag
4.21651
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
19.297
Es Sum Ss O
5.036
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8206
Kappa 2 Am
9.66022
Kappa 3 Am
6.84508
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
5.084
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.455
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.075
Es Sum S Ch3
3.611
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-262.03
Jurs Dpsa 3
65.2623
Jurs Fnsa 1
0.74206
Jurs Fnsa 2
-1.35524
Jurs Fnsa 3
-0.10803
Jurs Fpsa 1
0.25793
Jurs Fpsa 2
0.12567
Jurs Fpsa 3
0.01255
Jurs Pnsa 1
401.633
Jurs Pnsa 2
-733.5
Jurs Pnsa 3
-58.4648
Jurs Ppsa 1
139.602
Jurs Ppsa 3
6.79748
Jurs Wnsa 1
217.378
Jurs Wnsa 2
-396.995
Jurs Wnsa 3
-31.6432
Jurs Wpsa 1
75.5575
Jurs Wpsa 3
3.67903
Num Pi Bonds
0
Tcm Name En
Zingiber officinale
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
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
5.114
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
3.638
Admet Ext Ppb
0.822382
Drug Likeness
0.4730.65
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
26
Num Ring Bonds
6
Organic Count
21
Rad Of Gyration
4.09794
Shadow Xyfrac
0.59523
Shadow Xzfrac
0.72541
Shadow Yzfrac
0.70745
Strain Energy
17.27
Es Count Ss Ch2
7
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
294.183
Molecular Sasa
541.808
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5565
Shadow Ylength
7.73012
Shadow Zlength
4.293
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
CCCCCCCCC[C@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)OCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Molecular Savol
467.614
Molecule Weight
294.43350.55
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.24111
Admet Solubility
-2.838
Canonical Smiles
CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)OCCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Herb Alias Names
MEGxp0_001219ACon1_001270CHEBI:143749NCGC00169514-01NCGC00169514-02BRD-K96944268-001-01-4
Minimized Energy
-2.87
Molecular Weight
294.180350.250
Molecular Volume
267.19
Molecular Weight
294.386294.39
Molecule Formula
C17H26O4
Num Macro Chains
0
Molecular Formula
C17H26O4C21H34O4
Molecular Formula
C17H26O4
Molecular Formula
C17H26O4C21H34O4
Num Rotatable Bonds
1014
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
10
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.11
Admet Ext Hepatotoxic
-10.9466
Admet Unknown Alog P98
0
Molecular Surface Area
335.2
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
0.222
Admet Ext Ppb Applicability#Md
11.553
Fda Maximum Daily Dose (Fdamdd)
0.5860.896
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.4464
Admet Ext Ppb Applicability#Mdpvalue
0.227266
Molecular Fractional Polar Surface Area
0.199
Admet Ext Hepatotoxic Applicability#Md
11.5605
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000898
Quantitative Estimate Of Drug Likeness（Qed）
0.4730.650