Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 11Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26424
- Core Entity Id
- 32560
- Source Entity Count
- 1
- Preferred Name
- M-hba
- Name En
- Pubchem Id
- 7420
- Smiles Canonical
- C1=CC(=CC(=C1)O)C(=O)O
- Molecular Formula
- C7H6O3
- Molecular Weight
- 138.1220
- Inchikey
- IJFXRHURBJZNAO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
- Isomeric Smiles
- C1=CC(=CC(=C1)O)C(=O)O
- Cas Id
- 10476-50-3
- Ob Score
- 22.1880
- Mol Logp
- 1.0904
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6100
- Polar Surface Area
- 57.5300
- Molecular Volume
- 102.5500
- Alogp
- 1.2170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
M-Hba
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
M-hba
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
M-hba
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
m-Hba
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10476-50-3
Role
alias
Source
TCMBank
Preferred
No
Name
3-Carboxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Carboxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Carboxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3HB
Role
alias
Source
TCMBank
Preferred
No
Name
54610_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
54620_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
99-06-9
Role
alias
Source
TCMBank
Preferred
No
Name
99-06-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-06-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-03110
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-018037
Role
alias
Source
TCMBank
Preferred
No
Name
Acido m-idrossibenzoico
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acido m-idrossibenzoico
Role
alias
Source
HERB_v2
Preferred
No
Name
Acido m-idrossibenzoico [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0508160
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, m-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, m-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, m-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C00587
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:30764
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-726-5
Role
alias
Source
TCMBank
Preferred
No
Name
Enamine_005356
Role
alias
Source
TCMBank
Preferred
No
Name
H20008_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina 3-hydroxybenzoova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
M-HYDROXYBENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
M-HYDROXYBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 55746
Role
alias
Source
TCMBank
Preferred
No
Name
T0517-3301
Role
alias
Source
TCMBank
Preferred
No
Name
m-Hydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
m-Salicylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Salicylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
m-Salicylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxybenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-hydroxybenzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pleione bulbocodioides
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10476-50-33-Carboxyphenol3-Hydroxybenzoic acid3HB54610_FLUKA54620_FLUKA99-06-9AI3-03110AIDS-018037Acido m-idrossibenzoicoAcido m-idrossibenzoico [Italian]BRN 0508160Benzoic acid, 3-hydroxy-Benzoic acid, m-hydroxy-C00587CHEBI:30764EINECS 202-726-5Enamine_005356H20008_ALDRICHInChI=1/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10Kyselina 3-hydroxybenzoova [Czech]M-HYDROXYBENZOIC ACIDNSC 55746T0517-3301m-Salicylic acid山慈菇Pleione bulbocodioidesAsarum sagittarioides2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
10476-50-3
Hit
C0761
Herb
HBIN035486
Npass
NPC187913
Tcmsp
MOL011957
Sym Map
SMIT12786SMIT21158
Pub Chem
7420
Tcmbank
TCMBANKIN016800TCMBANKIN004391
Etcm Ingredient
3-hydroxybenzoic acid
Itcmdb Generated
ITX-INGREDIENT-12706DED7FB3ITX-INGREDIENT-951006AE3879ITX-INGREDIENT-DB02632303CC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92192
Jx
2.97547
Jy
3.10069
Bic
0.76744
Cic
0.39999
Phi
1.79792
Sic
0.87958
Log D
-0.252
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
1.217
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.27587
In Ch I
InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
Mol Wt
138.122
Pmi X
27.7382
Cas Id
10476-50-3
Energy
14.67
Sc 3 C
3
Sc 3 P
14
Smiles
C1=CC(=CC(=C1)O)C(=O)O
Zagreb
46
37 Flag
37
Chi 3 C
0.78867
Chi 3 P
2.91976
Chi V 0
5.11207
Chi V 1
2.7227
Chi V 2
1.85548
C Count
7
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
1.0904
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2
Alog P Mr
34.51
Chi 3 Ch
0
Dipole X
1.96111
Dipole Y
-1.09273
Dipole Z
-0.00031
Iac Mean
1.50524
In Ch Ikey
IJFXRHURBJZNAO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.18822.18809422.18809415
Suppress
0
Tcm Name
山慈菇
Admet Bbb
-0.71
Chi V 3 C
0.20351
Chi V 3 P
1.0931
Es Sum D O
10.242
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
1
Hbd Count
1
Iac Total
24.0839
Jurs Rasa
0.45068
Jurs Rncg
0.32574
Jurs Rncs
17.1022
Jurs Rpcg
0.70495
Jurs Rpcs
6.98088
Jurs Rpsa
0.54931
Jurs Sasa
281.351
Jurs Tasa
126.801
Jurs Tpsa
154.55
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
40.1328
Shadow Xz
23.7269
Shadow Yz
17.1831
Shadow Nu
2.59757
Tcm Name2
Pleione bulbocodioides
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Pleione bulbocodioides/Structure/3-hydroxybenzoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
2.24499
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
17.196
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.9235
Kappa 2 Am
2.59684
Kappa 3 Am
1.64199
Num Hdonors
2
Num Chains
3
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
5.523
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.069
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.032
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-235.944
Jurs Dpsa 3
54.5864
Jurs Fnsa 1
0.9193
Jurs Fnsa 2
-1.01852
Jurs Fnsa 3
-0.18096
Jurs Fpsa 1
0.08069
Jurs Fpsa 2
0.0332
Jurs Fpsa 3
0.01306
Jurs Pnsa 1
258.648
Jurs Pnsa 2
-286.56
Jurs Pnsa 3
-50.9115
Jurs Ppsa 1
22.7035
Jurs Ppsa 3
3.67483
Jurs Wnsa 1
72.7708
Jurs Wnsa 2
-80.6241
Jurs Wnsa 3
-14.324
Jurs Wpsa 1
6.38764
Jurs Wpsa 3
1.03391
Num Pi Bonds
0
Tcm Name En
Asarum sagittarioides
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
58.931
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
0
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
3
Num H Donors
2
Admet Alog P98
1.217
Admet Ext Ppb
-3.02139
Drug Likeness
0.61
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
0
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
2
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.77712
Shadow Xyfrac
0.68758
Shadow Xzfrac
0.79012
Shadow Yzfrac
0.7647
Strain Energy
15.53
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
138.032
Molecular Sasa
292.296
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.83196
Shadow Ylength
6.60872
Shadow Zlength
3.40008
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC(=C1)O)C(=O)O
Molecular Savol
260.653
Molecule Weight
138.13
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.95126
Admet Solubility
-0.94
Canonical Smiles
C1=CC(=CC(=C1)O)C(=O)O
Herb Alias Names
3-Hydroxybenzoic acid99-06-9M-HYDROXYBENZOIC ACIDm-Salicylic acid3-CarboxyphenolBenzoic acid, 3-hydroxy-Benzoic acid, m-hydroxy-Acido m-idrossibenzoico3-Hydroxy benzoic acid
Minimized Energy
-0.86
Molecular Weight
138.030
Molecular Volume
102.55
Molecular Weight
138.12 g/mol
Molecule Formula
C7H6O3
Num Macro Chains
0
Molecular Formula
C7H6O3
Molecular Formula
C7H6O3
Molecular Formula
C7H6O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.085
Admet Ext Hepatotoxic
-3.12386
Admet Unknown Alog P98
0
Molecular Surface Area
139.11
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
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.391
Admet Ext Ppb Applicability#Md
10.1542
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0234
Admet Ext Ppb Applicability#Mdpvalue
0.863714
Molecular Fractional Polar Surface Area
0.413
Admet Ext Hepatotoxic Applicability#Md
8.47246
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.021191
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.717208
Quantitative Estimate Of Drug Likeness（Qed）
0.610