Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41525
- Core Entity Id
- 84536
- Source Entity Count
- 1
- Preferred Name
- (E)-[4]-shogaol
- Name En
- Pubchem Id
- 9794897
- Smiles Canonical
- CCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3180
- Inchikey
- PHHDVGGCTAPBHF-AATRIKPKSA-N
- Inchi
- InChI=1S/C15H20O3/c1-3-4-5-6-13(16)9-7-12-8-10-14(17)15(11-12)18-2/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3/b6-5+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.8050
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 46.5300
- Molecular Volume
- 211.2800
- Alogp
- 3.8050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-[4]-shogaol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-[4]-shogaol
Role
preferred
Source
ETCM_v2
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
Name
4-shogaol
Role
preferred
Source
TCMBank
Preferred
Yes
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 medicinal4-shogaol
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN004838TCMBANKIN006323
Etcm Ingredient
(e)-[4]-shogaol
Itcmdb Generated
ITX-INGREDIENT-3966666D7F34ITX-INGREDIENT-FF76DB971961ITX-INGREDIENT-E46341EF0C18
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83659
Jx
2.44217
Jy
2.52485
Bic
0.84813
Cic
0.33333
Phi
6.32736
Sic
0.92006
Log D
3.804
Sc 0
18
Sc 1
18
Sc 2
22
Alog P
3.805
Chi 0
13.3805
Chi 1
8.66823
Chi 2
7.00299
Pmi X
64.4432
Energy
13.88
Sc 3 C
4
Sc 3 P
25
Smiles
c1([H])c([H])c(C([H])([H])C([H])([H])C(=O)\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])[H])c([H])c(OC([H])([H])[H])c1O[H]
Zagreb
80
37 Flag
37
Chi 3 C
0.89516
Chi 3 P
5.36364
Chi V 0
10.9789
Chi V 1
6.2226
Chi V 2
4.16355
C Count
15
Kappa 1
16.0556
Kappa 2
8.99173
Kappa 3
6.144
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
73.273
Chi 3 Ch
0
Dipole X
0.46912
Dipole Y
0.86734
Dipole Z
-0.00024
Iac Mean
1.3059
Is Chiral
0
Tcm Name
炮姜
Admet Bbb
0.278
Chi V 3 C
0.32465
Chi V 3 P
2.66329
Es Sum D O
11.545
Es Sum T N
0
E Adj Equ
185.697
E Adj Mag
240.215
Hba Count
2
Hbd Count
1
Iac Total
49.6244
Jurs Rasa
0.78917
Jurs Rncg
0.24999
Jurs Rncs
11.893
Jurs Rpcg
0.3713
Jurs Rpcs
2.86974
Jurs Rpsa
0.21082
Jurs Sasa
477.74
Jurs Tasa
377.022
Jurs Tpsa
100.717
Num Atoms
18
Num Bonds
18
Num Rings
1
Shadow Xy
77.8715
Shadow Xz
48.5355
Shadow Yz
22.728
Shadow Nu
5.01401
V Adj Equ
163.056
V Adj Mag
186.117
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/炮姜/structure/(E)-[4]-shogaol.mol2
Chi V 3 Ch
0
Dipole Mag
0.98609
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
9.452
Es Sum Ss O
5.022
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6104
Kappa 2 Am
7.79529
Kappa 3 Am
5.17229
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
1
Es Count T N
0
Es Sum Aa Ch
5.157
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.554
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.57
Es Sum Dss C
0.134
Es Sum S Ch3
3.592
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-272.926
Jurs Dpsa 3
51.9947
Jurs Fnsa 1
0.78564
Jurs Fnsa 2
-1.12567
Jurs Fnsa 3
-0.09737
Jurs Fpsa 1
0.21435
Jurs Fpsa 2
0.0896
Jurs Fpsa 3
0.01147
Jurs Pnsa 1
375.333
Jurs Pnsa 2
-537.774
Jurs Pnsa 3
-46.5144
Jurs Ppsa 1
102.407
Jurs Ppsa 3
5.48028
Jurs Wnsa 1
179.311
Jurs Wnsa 2
-256.916
Jurs Wnsa 3
-22.2218
Jurs Wpsa 1
48.9239
Jurs Wpsa 3
2.61815
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
47.046
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.136
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
3.805
Admet Ext Ppb
-1.15271
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
20
Num Ring Bonds
6
Organic Count
18
Rad Of Gyration
3.40124
Shadow Xyfrac
0.54955
Shadow Xzfrac
0.8372
Shadow Yzfrac
0.80423
Strain Energy
16.3
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
248.141
Molecular Sasa
480.56
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0493
Shadow Ylength
8.31113
Shadow Zlength
3.40032
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
1
Molecular Savol
419.035
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.47227
Admet Solubility
-3.504
Minimized Energy
-2.42
Molecular Weight
248.140
Molecular Volume
211.28
Molecular Weight
248.318
Num Macro Chains
0
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.074
Admet Ext Hepatotoxic
-7.87236
Admet Unknown Alog P98
0
Molecular Surface Area
285.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.176
Admet Ext Ppb Applicability#Md
11.4211
Fda Maximum Daily Dose (Fdamdd)
0.114
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.4445
Admet Ext Ppb Applicability#Mdpvalue
0.281272
Molecular Fractional Polar Surface Area
0.163
Admet Ext Hepatotoxic Applicability#Md
11.2757
Admet Ext Cyp2 D6 Applicability#Mdpvalue
9e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002486
Quantitative Estimate Of Drug Likeness（Qed）
0.753