Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40806
- Core Entity Id
- 83817
- Source Entity Count
- 1
- Preferred Name
- [6]-isoshogaol
- Name En
- Pubchem Id
- 11694761
- Smiles Canonical
- CCCCCC(=O)/C=C/CCc1ccc(O)c(OC)c1
- Molecular Formula
- C17H24O3
- Molecular Weight
- 276.3710
- Inchikey
- CERFNDVNLCZPSE-JXMROGBWSA-N
- Inchi
- InChI=1S/C17H24O3/c1-3-4-5-9-15(18)10-7-6-8-14-11-12-16(19)17(13-14)20-2/h7,10-13,19H,3-6,8-9H2,1-2H3/b10-7+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.7170
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 46.5300
- Molecular Volume
- 240.7800
- Alogp
- 4.7170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[6]-isoshogaol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[6]-isoshogaol
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
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
TCMBANKIN002404
Etcm Ingredient
[6]-isoshogaol
Itcmdb Generated
ITX-INGREDIENT-A320DF23904DITX-INGREDIENT-F2F631B5026B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92192
Jx
2.29311
Jy
2.36223
Bic
0.84454
Cic
0.39999
Phi
7.84802
Sic
0.90744
Log D
4.716
Sc 0
20
Sc 1
20
Sc 2
24
Alog P
4.717
Chi 0
14.7947
Chi 1
9.66823
Chi 2
7.7101
Pmi X
64.4175
Energy
13.87
Sc 3 C
4
Sc 3 P
27
Smiles
c1([H])c([H])c(C([H])([H])C([H])([H])\C([H])=C([H])\C(=O)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
88
37 Flag
37
Chi 3 C
0.89516
Chi 3 P
5.85522
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
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
82.475
Chi 3 Ch
0
Dipole X
0.2925
Dipole Y
1.10354
Dipole Z
0.00078
Iac Mean
1.27123
Is Chiral
0
Tcm Name
炮姜
Admet Bbb
0.56
Chi V 3 C
0.32465
Chi V 3 P
3.17428
Es Sum D O
11.534
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
0.8101
Jurs Rncg
0.23334
Jurs Rncs
11.0011
Jurs Rpcg
0.37443
Jurs Rpcs
2.98439
Jurs Rpsa
0.18989
Jurs Sasa
530.393
Jurs Tasa
429.675
Jurs Tpsa
100.717
Num Atoms
20
Num Bonds
20
Num Rings
1
Shadow Xy
87.6537
Shadow Xz
56.1908
Shadow Yz
22.7235
Shadow Nu
5.75433
V Adj Equ
187.598
V Adj Mag
212.877
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/炮姜/structure/[6]-isoshogaol.mol2
Chi V 3 Ch
0
Dipole Mag
1.14164
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
9.498
Es Sum Ss O
5.062
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 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
5.328
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.724
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.612
Es Sum Dss C
0.21
Es Sum S Ch3
3.666
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-307.222
Jurs Dpsa 3
54.3386
Jurs Fnsa 1
0.78961
Jurs Fnsa 2
-1.21208
Jurs Fnsa 3
-0.09199
Jurs Fpsa 1
0.21038
Jurs Fpsa 2
0.08702
Jurs Fpsa 3
0.01046
Jurs Pnsa 1
418.807
Jurs Pnsa 2
-642.874
Jurs Pnsa 3
-48.7898
Jurs Ppsa 1
111.585
Jurs Ppsa 3
5.54882
Jurs Wnsa 1
222.132
Jurs Wnsa 2
-340.975
Jurs Wnsa 3
-25.8777
Jurs Wpsa 1
59.1839
Jurs Wpsa 3
2.94305
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
5.529
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
0.294417
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
20
Rad Of Gyration
4.11822
Shadow Xyfrac
0.53911
Shadow Xzfrac
0.8441
Shadow Yzfrac
0.80423
Strain Energy
16.52
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
19.5719
Shadow Ylength
8.30722
Shadow Zlength
3.40123
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
1
Molecular Savol
460.059
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.233813
Admet Solubility
-4.131
Minimized Energy
-2.65
Molecular Weight
276.170
Molecular Volume
240.78
Molecular Weight
276.371
Num Macro Chains
0
Molecular Formula
C17H24O3
Molecular Formula
C17H24O3
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
-5.062
Admet Ext Hepatotoxic
-9.23919
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)
0.877
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
1.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.547