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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 8Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6016
- Core Entity Id
- 9870
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxy-2-methoxybenzoic acid
- Name En
- Pubchem Id
- 12695575
- Smiles Canonical
- COC1=C(C=CC(=C1)O)C(=O)O
- Molecular Formula
- C8H8O4
- Molecular Weight
- 168.1480
- Inchikey
- GWYPJBKNXSRAPX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3,(H,10,11)
- Isomeric Smiles
- COC1=C(C=CC(=C1)O)C(=O)O
- Cas Id
- Ob Score
- 50.7640
- Mol Logp
- 1.0990
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6930
- Polar Surface Area
- 66.7600
- Molecular Volume
- 126.5600
- Alogp
- 1.2010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxy-2-Methoxybenzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Hydroxy-2-Methoxybenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-hydroxy-2-methoxybenzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxy-2-methoxybenzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxy-2-methoxybenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxy-2-methoxybenzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methoxy-4-hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-4-hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-2-methoxy-benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-2-methoxybenzoicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-2-methoxy-benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-2-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-2-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
90111-34-5
Role
alias
Source
HERB_v2
Preferred
No
Name
90111-34-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 4-hydroxy-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 4-hydroxy-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50507155
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50507155
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD06203226
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD06203226
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL901018
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL901018
Role
alias
Source
itcmdb_public
Preferred
No
Name
pluchoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苏木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU MU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methoxy-4-hydroxybenzoic acid4-Hydroxy-2-methoxy-benzoic acid4-Hydroxy-2-methoxybenzoicacid4-hydroxy-2-methoxybenzoate90111-34-5Benzoic acid, 4-hydroxy-2-methoxy-DTXSID50507155MFCD06203226SCHEMBL901018pluchoic acid苏木SU MU8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010453
Npass
NPC124437
Tcmsp
MOL007169
Sym Map
SMIT08654
Pub Chem
12695575
Tcmbank
TCMBANKIN006463TCMBANKIN003831
Etcm Ingredient
4-hydroxy-2-methoxybenzoic acid
Itcmdb Generated
ITX-INGREDIENT-CBE6D9C60622ITX-INGREDIENT-B1ED295CD374
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
3.05976
Jy
3.24322
Bic
0.8129
Cic
0.33333
Phi
2.54404
Sic
0.90701
Log D
-0.324
Sc 0
12
Sc 1
12
Sc 2
16
Type
Other ingredients
Alog P
1.201
Chi 0
9.13782
Chi 1
5.64706
Chi 2
4.99442
In Ch I
InChI=1S/C8H8O4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3,(H,10,11)
Mol Wt
168.148
Pmi X
52.7422
Energy
15.4
Sc 3 C
4
Sc 3 P
19
Smiles
COC1=C(C=CC(=C1)O)C(=O)O
Zagreb
56
37 Flag
37
Chi 3 C
0.92475
Chi 3 P
3.68409
Chi V 0
6.44297
Chi V 1
3.25174
Chi V 2
2.18973
C Count
8
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.49307
Mol Log P
1.099
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
40.973
Chi 3 Ch
0
Dipole X
-1.83615
Dipole Y
0.0218
Dipole Z
0.00041
Iac Mean
1.52192
In Ch Ikey
GWYPJBKNXSRAPX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
50.76450.7644867950.764487
Suppress
0
Tcm Name
苏木
Admet Bbb
-0.857
Chi V 3 C
0.25127
Chi V 3 P
1.41551
Es Sum D O
10.53
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
0.49974
Jurs Rncg
0.26274
Jurs Rncs
13.7383
Jurs Rpcg
0.50769
Jurs Rpcs
4.90487
Jurs Rpsa
0.50025
Jurs Sasa
313.175
Jurs Tasa
156.509
Jurs Tpsa
156.666
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
47.9106
Shadow Xz
25.164
Shadow Yz
22.2577
Shadow Nu
2.7567
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/苏木/structure/pluchoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
1.83627
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
17.603
Es Sum Ss O
4.746
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 Hdonors
2
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
3.839
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.175
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.077
Es Sum S Ch3
1.348
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-129.615
Jurs Dpsa 3
56.729
Jurs Fnsa 1
0.70693
Jurs Fnsa 2
-0.97083
Jurs Fnsa 3
-0.15866
Jurs Fpsa 1
0.29306
Jurs Fpsa 2
0.16895
Jurs Fpsa 3
0.02248
Jurs Pnsa 1
221.395
Jurs Pnsa 2
-304.039
Jurs Pnsa 3
-49.6863
Jurs Ppsa 1
91.7799
Jurs Ppsa 3
7.04268
Jurs Wnsa 1
69.3351
Jurs Wnsa 2
-95.2173
Jurs Wnsa 3
-15.5605
Jurs Wpsa 1
28.7431
Jurs Wpsa 3
2.20559
Num Pi Bonds
0
Tcm Name En
SU MU
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
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
-5.17991
Drug Likeness
0.693
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.88041
Shadow Xyfrac
0.62636
Shadow Xzfrac
0.78959
Shadow Yzfrac
0.80216
Strain Energy
16.69
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
9.37308
Shadow Ylength
8.16063
Shadow Zlength
3.40009
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)O)C(=O)O
Molecular Savol
291.471
Molecule Weight
168.16
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.15697
Admet Solubility
-1.169
Canonical Smiles
COC1=C(C=CC(=C1)O)C(=O)O
Herb Alias Names
90111-34-54-Hydroxy-2-methoxy-benzoic acid2-Methoxy-4-hydroxybenzoic acidDTXSID505071554-Hydroxy-2-methoxybenzoicacidBenzoic acid, 4-hydroxy-2-methoxy-MFCD062032264-hydroxy-2-methoxybenzoateSCHEMBL901018
Minimized Energy
-1.29
Molecular Weight
168.040
Molecular Volume
126.56
Molecular Weight
168.15 g/mol
Num Macro Chains
0
Molecular Formula
C8H8O4
Molecular Formula
C8H8O4
Molecular Formula
C8H8O4
Num Rotatable Bonds
2
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
-1.169
Admet Ext Hepatotoxic
-1.10208
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
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
1
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
Quantitative Estimate Of Drug Likeness（Qed）
0.693