Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37539
- Core Entity Id
- 56437
- Source Entity Count
- 1
- Preferred Name
- 10-shogaol
- Name En
- Pubchem Id
- 6442612
- Smiles Canonical
- CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
- Molecular Formula
- C21H32O3
- Molecular Weight
- 332.4840
- Inchikey
- FADFGCOCHHNRHF-VAWYXSNFSA-N
- Inchi
- InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+
- Isomeric Smiles
- CCCCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.5994
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3780
- Polar Surface Area
- 46.5300
- Molecular Volume
- 299.0900
- Alogp
- 6.5420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-shogaol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-shogaol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-shogaol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-shogaol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zingiber officinale
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-(10)-Shogaol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-(10)-Shogaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
36752-54-2
Role
alias
Source
HERB_v2
Preferred
No
Name
36752-54-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL24226
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL24226
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-UP39BHE708
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-UP39BHE708
Role
alias
Source
itcmdb_public
Preferred
No
Name
UP39BHE708
Role
alias
Source
itcmdb_public
Preferred
No
Name
UP39BHE708
Role
alias
Source
HERB_v2
Preferred
No
Name
[10]-Shogaol
Role
alias
Source
HERB_v2
Preferred
No
Name
[10]-Shogaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-(10)-Shogaol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-(10)-Shogaol
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
Name
(E)-[10]-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
(Z)-[10]-shogaol
Role
alias
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.
生姜Zingiber officinale(E)-(10)-Shogaol(E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one36752-54-2CHEMBL24226UNII-UP39BHE708UP39BHE708[10]-Shogaoltrans-(10)-Shogaol1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing(E)-[10]-shogaol炮姜Roasted Ginger(Z)-[10]-shogaol7.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.
Herb
HBIN000201HBIN046629
Npass
NPC312404
Tcmid
19832
Tcm Id
1583221290
Pub Chem
6442612
Tcmbank
TCMBANKIN021133TCMBANKIN057734TCMBANKIN060991
Etcm Ingredient
10-shogaol(E)-[10]-shogaol
Itcmdb Generated
ITX-INGREDIENT-2AD1A19A89C2ITX-INGREDIENT-9595169E1FE2ITX-INGREDIENT-261992AFF7C1ITX-INGREDIENT-3BFCC83E13AA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68872
Jx
2.10756
Jy
2.16276
Bic
0.75931
Cic
0.89624
Phi
11.0784
Sic
0.80452
Log D
6.541
Sc 0
24
Sc 1
24
Sc 2
28
Alog P
6.542
Chi 0
17.6231
Chi 1
11.6682
Chi 2
9.12431
In Ch I
InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+
Mol Wt
332.484
Pmi X
76.0843
Energy
13.48
Sc 3 C
4
Sc 3 P
31
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])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
104
37 Flag
37
Chi 3 C
0.89516
Chi 3 P
6.86364
Chi V 0
15.2215
Chi V 1
9.2226
Chi V 2
6.28487
C Count
21
Kappa 1
22.0417
Kappa 2
14.199
Kappa 3
10.5765
Mol Log P
5.599400000000007
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
100.879
Chi 3 Ch
0
Dipole X
-7.23969
Dipole Y
-5.74493
Dipole Z
0.00017
Iac Mean
1.21818
In Ch Ikey
FADFGCOCHHNRHF-VAWYXSNFSA-N
Is Chiral
0
Tcm Name
生姜
Chi V 3 C
0.32465
Chi V 3 P
4.18229
Es Sum D O
11.877
Es Sum T N
0
E Adj Equ
265.034
E Adj Mag
325.212
Hba Count
2
Hbd Count
1
Iac Total
68.2183
Jurs Rasa
0.84217
Jurs Rncg
0.20437
Jurs Rncs
9.67907
Jurs Rpcg
0.3713
Jurs Rpcs
2.69038
Jurs Rpsa
0.15782
Jurs Sasa
639.535
Jurs Tasa
538.603
Jurs Tpsa
100.932
Num Atoms
24
Num Bonds
24
Num Rings
1
Shadow Xy
107.712
Shadow Xz
71.5453
Shadow Yz
23.1193
Shadow Nu
7.25326
V Adj Equ
238.358
V Adj Mag
268.078
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/生姜/structure/10-shogaol.mol2
Chi V 3 Ch
0
Dipole Mag
9.24213
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
9.556
Es Sum Ss O
5.076
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.5943
Kappa 2 Am
12.9105
Kappa 3 Am
9.45486
Num Hdonors
1
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
5.215
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.578
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.722
Es Sum Dss C
0.157
Es Sum S Ch3
3.76
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-432.306
Jurs Dpsa 3
60.6991
Jurs Fnsa 1
0.83798
Jurs Fnsa 2
-1.46865
Jurs Fnsa 3
-0.0863
Jurs Fpsa 1
0.16201
Jurs Fpsa 2
0.06772
Jurs Fpsa 3
0.00861
Jurs Pnsa 1
535.92
Jurs Pnsa 2
-939.251
Jurs Pnsa 3
-55.1915
Jurs Ppsa 1
103.615
Jurs Ppsa 3
5.50766
Jurs Wnsa 1
342.74
Jurs Wnsa 2
-600.684
Jurs Wnsa 3
-35.2969
Jurs Wpsa 1
66.2653
Jurs Wpsa 3
3.52234
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
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
11.221
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
6.542
Admet Ext Ppb
0.89651
Drug Likeness
0.378
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
6
Organic Count
24
Rad Of Gyration
5.45251
Shadow Xyfrac
0.50769
Shadow Xzfrac
0.85304
Shadow Yzfrac
0.7904
Strain Energy
16.28
Es Count Ss Ch2
10
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
332.235
Molecular Sasa
629.239
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.6644
Shadow Ylength
8.60178
Shadow Zlength
3.40045
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
4
Isomeric Smiles
CCCCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC
Molecular Savol
542.106
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.069043
Admet Solubility
-5.283
Canonical Smiles
CCCCCCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
Herb Alias Names
36752-54-2[10]-Shogaol(10)-Shogaol(E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-onetrans-(10)-Shogaol(E)-(10)-ShogaolUP39BHE708UNII-UP39BHE708CHEMBL24226
Minimized Energy
-2.8
Molecular Weight
332.240
Molecular Volume
299.09
Molecular Weight
332.477
Num Macro Chains
0
Molecular Formula
C21H32O3
Molecular Formula
C21H32O3
Molecular Formula
C21H32O3
Num Rotatable Bonds
13
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
13
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-7.204
Admet Ext Hepatotoxic
-15.1008
Admet Unknown Alog P98
0
Molecular Surface Area
389.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
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
0.135
Admet Ext Ppb Applicability#Md
12.8804
Fda Maximum Daily Dose (Fdamdd)
0.108
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.4962
Admet Ext Ppb Applicability#Mdpvalue
0.008373
Molecular Fractional Polar Surface Area
0.119
Admet Ext Hepatotoxic Applicability#Md
12.5936
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.378