Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 14Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5972
- Core Entity Id
- 9822
- Source Entity Count
- 1
- Preferred Name
- 4-gingerol
- Name En
- Pubchem Id
- 5317596
- Smiles Canonical
- CCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1
- Molecular Formula
- C15H22O4
- Molecular Weight
- 266.3370
- Inchikey
- GDRKZARFCIYVCI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12,16,18H,3-5,7,10H2,1-2H3
- Isomeric Smiles
- CCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
- Cas Id
- 41743-68-4
- Ob Score
- 8.6156
- Mol Logp
- 2.4536
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.7580
- Polar Surface Area
- 66.7600
- Molecular Volume
- 242.8400
- Alogp
- 2.7260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-gingerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-gingerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-gingerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[4]-Gingerol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[4]-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
3-Octanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Octanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
77398-90-4
Role
alias
Source
HERB_v2
Preferred
No
Name
77398-90-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50210051
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50210051
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:156171
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:156171
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3883439
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3883439
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70415723
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70415723
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20668437
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20668437
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.
[4]-Gingerol生姜Zingiber officinale3-Octanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one77398-90-4BDBM50210051CHEBI:156171CHEMBL3883439DTXSID70415723SCHEMBL206684371.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
41743-68-4
Herb
HBIN010400
Npass
NPC35593
Tcmid
31030
Tcmsp
MOL002486
Sym Map
SMIT04711SMIT19207
Tcm Id
1925224355
Pub Chem
5317596
Tcmbank
TCMBANKIN007465TCMBANKIN060776
Etcm Ingredient
[4]-gingerol
Itcmdb Generated
ITX-INGREDIENT-B45F5A0B96DEITX-INGREDIENT-E6499B089081
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93213
Jx
2.38493
Jy
2.48019
Bic
0.86925
Cic
0.31578
Phi
6.70032
Sic
0.92566
Log D
2.726
Sc 0
19
Sc 1
19
Sc 2
24
Type
Other ingredients
Alog P
2.726
Chi 0
14.2507
Chi 1
9.06208
Chi 2
7.63676
In Ch I
InChI=1S/C15H22O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12,16,18H,3-5,7,10H2,1-2H3
Mol Wt
266.337
Pmi X
70.8699
Cas Id
41743-68-4
Energy
13.66
Sc 3 C
5
Sc 3 P
27
Smiles
c1([H])c(OC([H])([H])[H])c(O[H])c([H])c([H])c1C([H])([H])C([H])([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
86
37 Flag
37
Chi 3 C
1.18384
Chi 3 P
5.64938
Chi V 0
11.5559
Chi V 1
6.62059
Chi V 2
4.69149
C Count
15
Kappa 1
17.0526
Kappa 2
9.03125
Kappa 3
6.32098
Mol Log P
2.453600000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.62
Chi 3 Ch
0
Dipole X
-0.07217
Dipole Y
-2.13422
Dipole Z
0.67742
Iac Mean
1.34021
In Ch Ikey
GDRKZARFCIYVCI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
8.6155895348.616
Suppress
01
Tcm Name
生姜
Admet Bbb
-0.385
Chi V 3 C
0.47248
Chi V 3 P
3.02184
Es Sum D O
11.682
Es Sum T N
0
E Adj Equ
204.15
E Adj Mag
268.078
Hba Count
2
Hbd Count
2
Iac Total
54.9488
Jurs Rasa
0.73858
Jurs Rncg
0.22832
Jurs Rncs
7.73077
Jurs Rpcg
0.27775
Jurs Rpcs
1.94545
Jurs Rpsa
0.26141
Jurs Sasa
486.922
Jurs Tasa
359.633
Jurs Tpsa
127.29
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
80.6581
Shadow Xz
52.4029
Shadow Yz
25.3078
Shadow Nu
3.98237
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/生姜/structure/4-gingerol.mol2
Chi V 3 Ch
0
Dipole Mag
2.2403
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
19.026
Es Sum Ss O
5.014
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8263
Kappa 2 Am
8.04397
Kappa 3 Am
5.5089
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
5.058
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.444
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.063
Es Sum S Ch3
3.473
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-212.548
Jurs Dpsa 3
61.8555
Jurs Fnsa 1
0.71825
Jurs Fnsa 2
-1.23518
Jurs Fnsa 3
-0.11333
Jurs Fpsa 1
0.28174
Jurs Fpsa 2
0.13727
Jurs Fpsa 3
0.0137
Jurs Pnsa 1
349.735
Jurs Pnsa 2
-601.433
Jurs Pnsa 3
-55.1808
Jurs Ppsa 1
137.187
Jurs Ppsa 3
6.67472
Jurs Wnsa 1
170.294
Jurs Wnsa 2
-292.851
Jurs Wnsa 3
-26.8687
Jurs Wpsa 1
66.7993
Jurs Wpsa 3
3.25007
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
2.758
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.522
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
2.726
Admet Ext Ppb
-0.642695
Drug Likeness
0.758
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
22
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
3.4662
Shadow Xyfrac
0.56644
Shadow Xzfrac
0.71405
Shadow Yzfrac
0.70779
Strain Energy
16.48
Es Count Ss Ch2
5
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
266.152
Molecular Sasa
492.248
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0955
Shadow Ylength
8.3293
Shadow Zlength
4.29279
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
CCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Molecular Savol
426.59
Molecule Weight
266.37
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.57862
Admet Solubility
-2.221
Canonical Smiles
CCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Herb Alias Names
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one77398-90-4CHEMBL38834393-Octanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-SCHEMBL20668437DTXSID70415723CHEBI:156171BDBM50210051
Minimized Energy
-2.82
Molecular Weight
266.150
Molecular Volume
242.84
Molecular Weight
266.333
Molecule Formula
C15H22O4
Num Macro Chains
0
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Num Rotatable Bonds
8
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4711.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.184
Admet Ext Hepatotoxic
-9.03651
Admet Unknown Alog P98
0
Molecular Surface Area
300.37
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
0.244
Admet Ext Ppb Applicability#Md
11.5589
Fda Maximum Daily Dose (Fdamdd)
0.905
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.4122
Admet Ext Ppb Applicability#Mdpvalue
0.224993
Molecular Fractional Polar Surface Area
0.222
Admet Ext Hepatotoxic Applicability#Md
11.4187
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001505
Quantitative Estimate Of Drug Likeness（Qed）
0.758