Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Reference: 10Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8007
- Core Entity Id
- 12073
- Source Entity Count
- 1
- Preferred Name
- 6-shogaol
- Name En
- Pubchem Id
- 5281794
- Smiles Canonical
- CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
- Molecular Formula
- C17H24O3
- Molecular Weight
- 276.3760
- Inchikey
- OQWKEEOHDMUXEO-BQYQJAHWSA-N
- Inchi
- InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+
- Isomeric Smiles
- CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC
- Cas Id
- 555-66-8
- Ob Score
- 31.0040
- Mol Logp
- 4.0390
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.5470
- Polar Surface Area
- 46.5300
- Molecular Volume
- 243.1800
- Alogp
- 4.7170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Shogaol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Shogaol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-Shogaol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-shogaol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-shogaol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
生姜; 芳香姜; 干姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG; FANG XIANG JIANG; GAN JIANG;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger; Aromatic Ginger; Common Ginger Dried Rhizome; Zingiber officinale
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
23513-13-5
Role
alias
Source
HERB_v2
Preferred
No
Name
23513-13-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
555-66-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
555-66-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Shogaol
Role
alias
Source
HERB_v2
Preferred
No
Name
Shogaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trans-6-Shogaol
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans-6-Shogaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
[6]-Shogaol
Role
alias
Source
HERB_v2
Preferred
No
Name
[6]-Shogaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
enexasogaol
Role
alias
Source
HERB_v2
Preferred
No
Name
enexasogaol
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
shogaol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-[6]-shogaol
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.
生姜; 芳香姜; 干姜SHENG JIANG; FANG XIANG JIANG; GAN JIANG;Fresh Common Ginger; Aromatic Ginger; Common Ginger Dried Rhizome; Zingiber officinale(E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one23513-13-5555-66-8ShogaolTrans-6-Shogaol[6]-Shogaolenexasogaol1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing(E)-[6]-shogaol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.
Cas
555-66-8
Hit
C0402
Herb
HBIN012818HBIN043938HBIN046702
Npass
NPC164778
Tcmid
1983125014
Tcmsp
MOL002495
Sym Map
SMIT00160SMIT02382
Tcm Id
2129175209801142413619136201477315246153001599216057161481626617499194311943219433
Pub Chem
5281794
Tcmbank
TCMBANKIN054937TCMBANKIN060862TCMBANKIN057735
Etcm Ingredient
6-Shogaol(E)-[6]-shogaol
Itcmdb Generated
ITX-INGREDIENT-6692639388F4ITX-INGREDIENT-97DC994C0F39ITX-INGREDIENT-67A1FE49F25FITX-INGREDIENT-80093209958E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92192
Jx
2.31466
Jy
2.38664
Bic
0.84454
Cic
0.39999
Phi
7.84802
Sic
0.90744
Log D
4.717
Sc 0
20
Sc 1
20
Sc 2
24
Type
Other ingredients
Alog P
4.717
Chi 0
14.7947
Chi 1
9.66823
Chi 2
7.7101
In Ch I
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+
Mol Wt
276.376
Pmi X
50.4787
Cas Id
555-66-8
Energy
14.14
Sc 3 C
4
Sc 3 P
27
Smiles
c1([H])c([H])c(O[H])c(OC([H])([H])[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])[H]
Zagreb
88
37 Flag
37
Chi 3 C
0.89516
Chi 3 P
5.86364
Chi V 0
12.3931
Chi V 1
7.2226
Chi V 2
4.87066
C Count
17
Kappa 1
18.05
Kappa 2
10.6875
Kappa 3
7.55555
Mol Log P
4.039000000000003
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.475
Chi 3 Ch
0
Dipole X
-3.45401
Dipole Y
-1.78269
Dipole Z
0.00039
Iac Mean
1.27123
In Ch Ikey
OQWKEEOHDMUXEO-BQYQJAHWSA-N
Is Chiral
0
Ob Score
31.00431.00416218
Suppress
0
Tcm Name
生姜; 芳香姜; 干姜
Admet Bbb
0.56
Chi V 3 C
0.32465
Chi V 3 P
3.18229
Es Sum D O
11.703
Es Sum T N
0
E Adj Equ
211.744
E Adj Mag
268.078
Hba Count
2
Hbd Count
1
Iac Total
55.9341
Jurs Rasa
0.81207
Jurs Rncg
0.23268
Jurs Rncs
10.7703
Jurs Rpcg
0.3713
Jurs Rpcs
2.69038
Jurs Rpsa
0.18792
Jurs Sasa
529.107
Jurs Tasa
429.675
Jurs Tpsa
99.4316
Num Atoms
20
Num Bonds
20
Num Rings
1
Shadow Xy
87.4974
Shadow Xz
56.0227
Shadow Yz
20.8872
Shadow Nu
5.71962
Tcm Name2
SHENG JIANG; FANG XIANG JIANG; GAN JIANG;
V Adj Equ
187.598
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/7700.mol2
Reference
2, 900, 4669
Chi V 3 Ch
0
Dipole Mag
3.88691
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
9.496
Es Sum Ss O
5.045
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6039
Kappa 2 Am
9.45322
Kappa 3 Am
6.52445
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
5.183
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.565
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.655
Es Sum Dss C
0.146
Es Sum S Ch3
3.684
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-317.047
Jurs Dpsa 3
54.1319
Jurs Fnsa 1
0.7996
Jurs Fnsa 2
-1.23091
Jurs Fnsa 3
-0.09175
Jurs Fpsa 1
0.20039
Jurs Fpsa 2
0.08377
Jurs Fpsa 3
0.01056
Jurs Pnsa 1
423.077
Jurs Pnsa 2
-651.279
Jurs Pnsa 3
-48.5438
Jurs Ppsa 1
106.03
Jurs Ppsa 3
5.58806
Jurs Wnsa 1
223.853
Jurs Wnsa 2
-344.596
Jurs Wnsa 3
-25.6849
Jurs Wpsa 1
56.1012
Jurs Wpsa 3
2.95668
Num Pi Bonds
0
Tcm Name En
Fresh Common Ginger; Aromatic Ginger; Common Ginger Dried Rhizome; 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
5.685
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
4.717
Admet Ext Ppb
-0.14863
Drug Likeness
0.547
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
24
Num Ring Bonds
6
Organic Count
20
Rad Of Gyration
4.07973
Shadow Xyfrac
0.58424
Shadow Xzfrac
0.84693
Shadow Yzfrac
0.79772
Strain Energy
16.66
Es Count Ss Ch2
6
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
276.173
Molecular Sasa
530.12
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4509
Shadow Ylength
7.6994
Shadow Zlength
3.40073
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC
Molecular Savol
460.059
Molecule Weight
276.41
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.067612
Admet Solubility
-4.137
Canonical Smiles
CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
Herb Alias Names
Shogaol555-66-8[6]-Shogaolenexasogaol(6)-Shogaol23513-13-5(E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-oneTrans-6-Shogaol1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
Minimized Energy
-2.52
Molecular Weight
276.170
Molecular Volume
243.18
Molecular Weight
276.371
Molecule Formula
C17H24O3
Num Macro Chains
0
Molecular Formula
C17H24O3
Molecular Formula
C17H24O3
Molecular Formula
C17H24O3
Num Rotatable Bonds
9
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
9
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.081
Admet Ext Hepatotoxic
-10.0442
Admet Unknown Alog P98
0
Molecular Surface Area
319.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
0.16
Admet Ext Ppb Applicability#Md
12.5391
Fda Maximum Daily Dose (Fdamdd)
0.116
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2457
Admet Ext Ppb Applicability#Mdpvalue
0.023934
Molecular Fractional Polar Surface Area
0.145
Admet Ext Hepatotoxic Applicability#Md
12.6046
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000014
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000012
Quantitative Estimate Of Drug Likeness（Qed）
0.547