Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44562
- Core Entity Id
- 87573
- Source Entity Count
- 1
- Preferred Name
- 1-dehydro-[6]-gingerol
- Name En
- Pubchem Id
- 162836862
- Smiles Canonical
- CCCCC[C@@H](O)CC(=O)/C=C/c1ccc(O)c(OC)c1
- Molecular Formula
- C17H24O4
- Molecular Weight
- 292.3700
- Inchikey
- SQSCGIWEWIDSLF-RCQQVGEISA-N
- Inchi
- InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,14,18,20H,3-6,12H2,1-2H3/b9-7+/t14-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.6150
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 66.7600
- Molecular Volume
- 261.7000
- Alogp
- 3.6150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-dehydro-[6]-gingerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-dehydro-[6]-gingerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
炮姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Roasted Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
meridian-warming hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
炮姜Roasted Ginger7.止血药(25-26)hemostatic medicinal4.温经止血药(3-3)meridian-warming hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN015507
Etcm Ingredient
1-dehydro-[6]-gingerol
Itcmdb Generated
ITX-INGREDIENT-3C31DB92F533ITX-INGREDIENT-EC743E959A3B
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.01136
Jx
2.42954
Jy
2.52018
Bic
0.8534
Cic
0.38095
Phi
7.90002
Sic
0.91326
Log D
3.612
Sc 0
21
Sc 1
21
Sc 2
26
Alog P
3.615
Chi 0
15.6649
Chi 1
10.0621
Chi 2
8.34386
Pmi X
77.8559
Energy
14.11
Sc 3 C
5
Sc 3 P
29
Smiles
c1([H])c([H])c(\C([H])=C([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])c(OC([H])([H])[H])c1O[H]
Zagreb
94
37 Flag
37
Chi 3 C
1.18384
Chi 3 P
6.16838
Chi V 0
12.7106
Chi V 1
7.32417
Chi V 2
5.08466
C Count
17
Kappa 1
19.0476
Kappa 2
10.6805
Kappa 3
7.70511
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
83.99
Chi 3 Ch
0
Dipole X
1.89413
Dipole Y
3.22389
Dipole Z
0.72135
Iac Mean
1.3246
Is Chiral
0
Tcm Name
炮姜
Admet Bbb
-0.11
Chi V 3 C
0.43213
Chi V 3 P
3.24316
Es Sum D O
11.753
Es Sum T N
0
E Adj Equ
230.79
E Adj Mag
296.423
Hba Count
2
Hbd Count
2
Iac Total
59.6074
Jurs Rasa
0.75995
Jurs Rncg
0.21341
Jurs Rncs
7.18024
Jurs Rpcg
0.31293
Jurs Rpcs
2.0407
Jurs Rpsa
0.24004
Jurs Sasa
541.878
Jurs Tasa
411.802
Jurs Tpsa
130.075
Num Atoms
21
Num Bonds
21
Num Rings
1
Shadow Xy
89.4731
Shadow Xz
60.681
Shadow Yz
25.367
Shadow Nu
4.5456
V Adj Equ
200.089
V Adj Mag
226.477
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/炮姜/structure/1-dehydro-[6]-gingerol.mol2
Chi V 3 Ch
0
Dipole Mag
3.80809
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
19.239
Es Sum Ss O
5.003
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5613
Kappa 2 Am
9.44696
Kappa 3 Am
6.66682
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
4.859
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.19
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.109
Es Sum Dss C
-0.106
Es Sum S Ch3
3.575
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-302.767
Jurs Dpsa 3
66.1244
Jurs Fnsa 1
0.77936
Jurs Fnsa 2
-1.43385
Jurs Fnsa 3
-0.10963
Jurs Fpsa 1
0.22063
Jurs Fpsa 2
0.11125
Jurs Fpsa 3
0.0124
Jurs Pnsa 1
422.322
Jurs Pnsa 2
-776.968
Jurs Pnsa 3
-59.4032
Jurs Ppsa 1
119.555
Jurs Ppsa 3
6.72118
Jurs Wnsa 1
228.847
Jurs Wnsa 2
-421.022
Jurs Wnsa 3
-32.1893
Jurs Wpsa 1
64.7844
Jurs Wpsa 3
3.64206
Num Pi Bonds
0
Tcm Name En
Roasted Ginger
Level1 Name
7.止血药(25-26)
Level2 Name
4.温经止血药(3-3)
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
3.941
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.567
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
3.615
Admet Ext Ppb
3.86391
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
2
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
6
Organic Count
21
Rad Of Gyration
4.12992
Shadow Xyfrac
0.55004
Shadow Xzfrac
0.71985
Shadow Yzfrac
0.70887
Strain Energy
16.96
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
292.167
Molecular Sasa
535.347
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.575
Shadow Ylength
8.3098
Shadow Zlength
4.30634
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
2
Molecular Savol
465.327
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.61921
Admet Solubility
-2.915
Minimized Energy
-2.85
Molecular Weight
292.170
Molecular Volume
261.7
Molecular Weight
292.37
Num Macro Chains
0
Molecular Formula
C17H24O4
Molecular Formula
C17H24O4
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
9
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.348
Admet Ext Hepatotoxic
-11.64
Admet Unknown Alog P98
0
Molecular Surface Area
330.57
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
0.225
Admet Ext Ppb Applicability#Md
12.9635
Fda Maximum Daily Dose (Fdamdd)
0.934
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9056
Admet Ext Ppb Applicability#Mdpvalue
0.00635
Molecular Fractional Polar Surface Area
0.201
Admet Ext Hepatotoxic Applicability#Md
11.4607
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000381
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001294
Quantitative Estimate Of Drug Likeness（Qed）
0.541