Relationship Network
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Ingredient: 1Target: 7Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46782
- Core Entity Id
- 89793
- Source Entity Count
- 1
- Preferred Name
- p-Hydroxy-m-methoxy-benzonic acid
- Name En
- Pubchem Id
- 8468
- Smiles Canonical
- COc1cc(C(=O)O)ccc1O
- Molecular Formula
- C8H8O4
- Molecular Weight
- 168.1470
- Inchikey
- WKOLLVMJNQIZCI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.2010
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 66.7600
- Molecular Volume
- 129.3100
- Alogp
- 1.2010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
p-Hydroxy-m-methoxy-benzonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN022988
Itcmdb Generated
ITX-INGREDIENT-D2CAD0E5D18E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
3.00017
Jy
3.17803
Bic
0.8129
Cic
0.33333
Phi
2.54404
Sic
0.90701
Log D
-0.401
Sc 0
12
Sc 1
12
Sc 2
16
Alog P
1.201
Chi 0
9.13782
Chi 1
5.64706
Chi 2
4.96275
Pmi X
48.5992
Energy
14.76
Sc 3 C
4
Sc 3 P
19
Smiles
c1([H])c(OC([H])([H])[H])c(O[H])c([H])c([H])c1C(=O)O[H]
Zagreb
56
Chi 3 C
0.90236
Chi 3 P
3.87022
Chi V 0
6.44297
Chi V 1
3.25174
Chi V 2
2.19178
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.49307
Sc 3 Ch
0
Alog P Mr
40.973
Chi 3 Ch
0
Dipole X
0.78953
Dipole Y
2.68324
Dipole Z
0.00029
Iac Mean
1.52192
Is Chiral
0
Tcm Name
羌活
Admet Bbb
-0.857
Chi V 3 C
0.25245
Chi V 3 P
1.42667
Es Sum D O
10.443
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
2
Hbd Count
1
Iac Total
30.4386
Jurs Rasa
0.47582
Jurs Rncg
0.25882
Jurs Rncs
12.1467
Jurs Rpcg
0.49269
Jurs Rpcs
4.87898
Jurs Rpsa
0.52417
Jurs Sasa
319.783
Jurs Tasa
152.162
Jurs Tpsa
167.622
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
48.31
Shadow Xz
25.2173
Shadow Yz
21.7661
Shadow Nu
2.75433
Tcm Name2
QIANG HUO
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/4093.mol2
Reference
5071521
Chi V 3 Ch
0
Dipole Mag
2.79698
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
17.657
Es Sum Ss O
4.722
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.86285
Kappa 2 Am
3.44455
Kappa 3 Am
1.89254
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
3.847
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.182
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.048
Es Sum S Ch3
1.361
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-134.291
Jurs Dpsa 3
60.043
Jurs Fnsa 1
0.70997
Jurs Fnsa 2
-0.98254
Jurs Fnsa 3
-0.16489
Jurs Fpsa 1
0.29002
Jurs Fpsa 2
0.17078
Jurs Fpsa 3
0.02287
Jurs Pnsa 1
227.037
Jurs Pnsa 2
-314.198
Jurs Pnsa 3
-52.7273
Jurs Ppsa 1
92.7461
Jurs Ppsa 3
7.31564
Jurs Wnsa 1
72.6027
Jurs Wnsa 2
-100.475
Jurs Wnsa 3
-16.8613
Jurs Wpsa 1
29.6586
Jurs Wpsa 3
2.33941
Num Pi Bonds
0
Tcm Name En
Incised Notopterygium
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
0
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
4
Num H Donors
2
Admet Alog P98
1.201
Admet Ext Ppb
-4.19461
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
0
Es Count Dss C
1
Es Count S Ch3
1
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
8
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.90981
Shadow Xyfrac
0.63985
Shadow Xzfrac
0.79196
Shadow Yzfrac
0.79403
Strain Energy
16.12
Es Count Ss Ch2
0
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
168.042
Molecular Sasa
328.481
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.36494
Shadow Ylength
8.06213
Shadow Zlength
3.40007
Admet Bbb Level
3
Molecular Savol
291.471
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.07774
Admet Solubility
-1.164
Minimized Energy
-1.36
Molecular Volume
129.31
Molecular Weight
168.147
Num Macro Chains
0
Molecular Formula
C8H8O4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.173
Admet Ext Hepatotoxic
-5.2686
Admet Unknown Alog P98
0
Molecular Surface Area
174.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.366
Admet Ext Ppb Applicability#Md
10.8052
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1249
Admet Ext Ppb Applicability#Mdpvalue
0.588241
Molecular Fractional Polar Surface Area
0.382
Admet Ext Hepatotoxic Applicability#Md
9.96879
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002247
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.096248