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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7018
- Core Entity Id
- 10982
- Source Entity Count
- 1
- Preferred Name
- 5-hydroxybenzoic acid
- Name En
- Pubchem Id
- 74709
- Smiles Canonical
- COC1=CC(=CC(=C1OC)O)C(=O)O
- Molecular Formula
- C9H10O5
- Molecular Weight
- 198.1740
- Inchikey
- WFIBQVFJXGQICQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1076
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7600
- Polar Surface Area
- 75.9900
- Molecular Volume
- 151.6000
- Alogp
- 1.1840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Hydroxybenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxybenzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxybenzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1916-08-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1916-08-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dimethoxy-5-hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dimethoxy-5-hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-o-dimethylgallic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-o-dimethylgallic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-4,5-dimethoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-4,5-dimethoxybenzoicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-3,4-dimethoxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-3,4-dimethoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxyveratric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxyveratric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:88603
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:88603
Role
alias
Source
itcmdb_public
Preferred
No
Name
J6FH4N7RMW
Role
alias
Source
itcmdb_public
Preferred
No
Name
J6FH4N7RMW
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-19885
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-19885
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-4,5-dimethoxybenzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白茅根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MAO GEN
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
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1916-08-13,4-Dimethoxy-5-hydroxybenzoic acid3,4-o-dimethylgallic acid3-Hydroxy-4,5-dimethoxybenzoic acid3-Hydroxy-4,5-dimethoxybenzoicacid5-Hydroxy-3,4-dimethoxybenzoic acid5-Hydroxyveratric acidCHEBI:88603J6FH4N7RMWNSC-19885白茅根BAI MAO GEN7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011675
Npass
NPC125417
Tcmid
34055
Pub Chem
74709
Tcmbank
TCMBANKIN005998TCMBANKIN026742
Etcm Ingredient
3-hydroxy-4,5-dimethoxybenzoic acid
Itcmdb Generated
ITX-INGREDIENT-2B045FC134ABITX-INGREDIENT-F5DDF2D7C327
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23592
Jx
3.13529
Jy
3.36532
Bic
0.77601
Cic
0.57142
Phi
3.3168
Sic
0.84991
Log D
-0.289
Sc 0
14
Sc 1
14
Sc 2
19
Alog P
1.184
Chi 0
10.7152
Chi 1
6.59575
Chi 2
5.69321
In Ch I
InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)
Mol Wt
198.174
Pmi X
70.9315
Energy
31.8
Sc 3 C
5
Sc 3 P
24
Smiles
COC1=CC(=CC(=C1OC)O)C(=O)O
Zagreb
66
37 Flag
37
Chi 3 C
1.03845
Chi 3 P
4.55502
Chi V 0
7.77387
Chi V 1
3.78078
Chi V 2
2.53603
C Count
9
Kappa 1
12.0714
Kappa 2
5.18559
Kappa 3
2.75
Mol Log P
1.1076
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
47.436
Chi 3 Ch
0
Dipole X
1.26194
Dipole Y
-0.12096
Dipole Z
-0.00015
Iac Mean
1.52836
In Ch Ikey
WFIBQVFJXGQICQ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
白茅根
Admet Bbb
-1.003
Chi V 3 C
0.30348
Chi V 3 P
1.70623
Es Sum D O
10.613
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
3
Hbd Count
1
Iac Total
36.6809
Jurs Rasa
0.52892
Jurs Rncg
0.21459
Jurs Rncs
8.27751
Jurs Rpcg
0.37427
Jurs Rpcs
3.52549
Jurs Rpsa
0.47107
Jurs Sasa
354.805
Jurs Tasa
187.666
Jurs Tpsa
167.139
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
57.1072
Shadow Xz
28.3359
Shadow Yz
22.6496
Shadow Nu
3.02666
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/白茅根/structure/3-hydroxy-4,5-dimethoxybenzoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
1.26773
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
18.069
Es Sum Ss O
9.693
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8086
Kappa 2 Am
4.29615
Kappa 3 Am
2.16826
Num Hdonors
2
Num Chains
5
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
2.379
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.008
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.138
Es Sum S Ch3
2.723
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-42.7527
Jurs Dpsa 3
61.6078
Jurs Fnsa 1
0.56024
Jurs Fnsa 2
-0.93491
Jurs Fnsa 3
-0.14384
Jurs Fpsa 1
0.43975
Jurs Fpsa 2
0.34099
Jurs Fpsa 3
0.0298
Jurs Pnsa 1
198.779
Jurs Pnsa 2
-331.707
Jurs Pnsa 3
-51.0342
Jurs Ppsa 1
156.026
Jurs Ppsa 3
10.5736
Jurs Wnsa 1
70.5275
Jurs Wnsa 2
-117.691
Jurs Wnsa 3
-18.1072
Jurs Wpsa 1
55.3587
Jurs Wpsa 3
3.75155
Num Pi Bonds
0
Tcm Name En
BAI MAO GEN
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
Admet Psa 2 D
76.791
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
2
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
5
Num H Donors
2
Admet Alog P98
1.185
Admet Ext Ppb
-4.21002
Drug Likeness
0.76
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.05307
Shadow Xyfrac
0.65652
Shadow Xzfrac
0.80982
Shadow Yzfrac
0.78811
Strain Energy
22.3
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
198.053
Molecular Sasa
364.667
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2909
Shadow Ylength
8.45245
Shadow Zlength
3.40008
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1OC)O)C(=O)O
Molecular Savol
322.289
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.18484
Admet Solubility
-1.383
Canonical Smiles
COC1=CC(=CC(=C1OC)O)C(=O)O
Herb Alias Names
3-Hydroxy-4,5-dimethoxybenzoic acid1916-08-13,4-Dimethoxy-5-hydroxybenzoic acid3,4-o-dimethylgallic acid5-Hydroxyveratric acid5-Hydroxy-3,4-dimethoxybenzoic acidJ6FH4N7RMWCHEBI:886033-Hydroxy-4,5-dimethoxybenzoicacidNSC-19885
Minimized Energy
9.5
Molecular Weight
198.050
Molecular Volume
151.6
Molecular Weight
198.173
Num Macro Chains
0
Molecular Formula
C9H10O5
Molecular Formula
C9H10O5
Molecular Formula
C9H10O5
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.232
Admet Ext Hepatotoxic
-1.51617
Admet Unknown Alog P98
0
Molecular Surface Area
209.83
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
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.347
Admet Ext Ppb Applicability#Md
10.5818
Fda Maximum Daily Dose (Fdamdd)
0.018
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8811
Admet Ext Ppb Applicability#Mdpvalue
0.698438
Molecular Fractional Polar Surface Area
0.362
Admet Ext Hepatotoxic Applicability#Md
10.879
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000403
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009041
Quantitative Estimate Of Drug Likeness（Qed）
0.760