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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23079
- Core Entity Id
- 28841
- Source Entity Count
- 1
- Preferred Name
- Isovanillic acid
- Name En
- Pubchem Id
- 12575
- Smiles Canonical
- COc1ccc(C(=O)O)cc1O
- Molecular Formula
- C8H8O4
- Molecular Weight
- 168.1480
- Inchikey
- LBKFGYZQBSGRHY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
- Isomeric Smiles
- COC1=C(C=C(C=C1)C(=O)O)O
- Cas Id
- 645-08-9
- Ob Score
- 39.4239
- 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
- 126.2200
- Alogp
- 1.2010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isovanillic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isovanillic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isovanillic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
iso-vanillic acid
Role
preferred
Source
TCMBank
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
3-HYDROXY-4-METHOXYBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
3-HYDROXY-4-METHOXYBENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-p-anisic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-p-anisic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxyanisic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxyanisic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
645-08-9
Role
alias
Source
HERB_v2
Preferred
No
Name
645-08-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
A8D1DUX2PR
Role
alias
Source
itcmdb_public
Preferred
No
Name
A8D1DUX2PR
Role
alias
Source
HERB_v2
Preferred
No
Name
Acide isovanillique
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acide isovanillique
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3-hydroxy-4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3-hydroxy-4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002507
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002507
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Anisic acid, 3-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Anisic acid, 3-hydroxy-
Role
alias
Source
itcmdb_public
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
Name
3-Hydroxy-4-Methoxy Benzoicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Hydroxy-4-methoxy benzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-hydroxy-4-methoxybenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Panax notoginseng
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
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
220108_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2208365
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-430-5
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
ST5406548
Role
alias
Source
TCMBank
Preferred
No
Name
isovanillic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
iso-vanillic acid白茅根BAI MAO GEN3-HYDROXY-4-METHOXYBENZOIC ACID3-Hydroxy-p-anisic acid3-Hydroxyanisic acid645-08-9A8D1DUX2PRAcide isovanilliqueBenzoic acid, 3-hydroxy-4-methoxy-MFCD00002507p-Anisic acid, 3-hydroxy-1.凉血止血药(8-9)blood-cooling hemostatic medicinal3-Hydroxy-4-Methoxy Benzoicacid3-Hydroxy-4-methoxy benzoic acid三七Panax notoginseng7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal220108_ALDRICHBRN 2208365EINECS 211-430-5InChI=1/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11ST5406548
Cross References
Trusted external identifiers retained for this final record.
Cas
645-08-9
Herb
HBIN031339HBIN008666
Npass
NPC283823
Tcmid
1038032600355073741740285
Tcmsp
MOL002050
Sym Map
SMIT04363SMIT15876
Pub Chem
12575
Tcmbank
TCMBANKIN057710TCMBANKIN010193TCMBANKIN061466
Etcm Ingredient
3-Hydroxy-4-methoxy benzoic acid
Itcmdb Generated
ITX-INGREDIENT-BBFCFF534680ITX-INGREDIENT-0C9E6201BCBCITX-INGREDIENT-D2A870DE7F5D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
2.9669
Jy
3.14099
Bic
0.8129
Cic
0.33333
Phi
2.54404
Sic
0.90701
Log D
-0.273
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
4.96276
In Ch I
InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
Mol Wt
168.148
Pmi X
37.5633
Cas Id
645-08-9
Energy
14.86
Sc 3 C
4
Sc 3 P
19
Smiles
C(O[H])(=O)c1c([H])c([H])c(OC([H])([H])[H])c(O[H])c1[H]
Zagreb
56
37 Flag
37
Chi 3 C
0.90236
Chi 3 P
3.8547
Chi V 0
6.44297
Chi V 1
3.25174
Chi V 2
2.19178
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
1.8311
Dipole Y
-1.5379
Dipole Z
-0.00048
Iac Mean
1.52192
In Ch Ikey
LBKFGYZQBSGRHY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
39.4239377139.424
Suppress
0
Tcm Name
白茅根
Admet Bbb
-0.857
Chi V 3 C
0.25245
Chi V 3 P
1.4258
Es Sum D O
10.4
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
0.47058
Jurs Rncg
0.25881
Jurs Rncs
12.368
Jurs Rpcg
0.4927
Jurs Rpcs
4.879
Jurs Rpsa
0.52941
Jurs Sasa
320.263
Jurs Tasa
150.712
Jurs Tpsa
169.55
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
48.166
Shadow Xz
27.8201
Shadow Yz
18.4237
Shadow Nu
2.97727
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/白茅根/structure/iso-vanillic acid.mol2
Chi V 3 Ch
0
Dipole Mag
2.39125
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
17.672
Es Sum Ss O
4.736
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
3.903
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.13
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.076
Es Sum S Ch3
1.398
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-132.355
Jurs Dpsa 3
60.5875
Jurs Fnsa 1
0.70663
Jurs Fnsa 2
-0.97792
Jurs Fnsa 3
-0.16622
Jurs Fpsa 1
0.29336
Jurs Fpsa 2
0.17274
Jurs Fpsa 3
0.02296
Jurs Pnsa 1
226.309
Jurs Pnsa 2
-313.19
Jurs Pnsa 3
-53.233
Jurs Ppsa 1
93.9537
Jurs Ppsa 3
7.35456
Jurs Wnsa 1
72.4783
Jurs Wnsa 2
-100.303
Jurs Wnsa 3
-17.0485
Jurs Wpsa 1
30.0899
Jurs Wpsa 3
2.35539
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
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
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
1.94467
Shadow Xyfrac
0.67483
Shadow Xzfrac
0.80827
Shadow Yzfrac
0.76851
Strain Energy
16.14
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
10.123
Shadow Ylength
7.05072
Shadow Zlength
3.40007
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C(=O)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
-6.77089
Admet Solubility
-1.162
Canonical Smiles
COC1=C(C=C(C=C1)C(=O)O)O
Herb Alias Names
3-HYDROXY-4-METHOXYBENZOIC ACID645-08-93-Hydroxy-p-anisic acidAcide isovanillique3-Hydroxyanisic acidBenzoic acid, 3-hydroxy-4-methoxy-p-Anisic acid, 3-hydroxy-MFCD00002507A8D1DUX2PR
Minimized Energy
-1.28
Molecular Weight
168.040
Molecular Volume
126.22
Molecular Weight
168.147
Molecule Formula
C8H8O4
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
-1.184
Admet Ext Hepatotoxic
-4.24205
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)
0.008
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
Quantitative Estimate Of Drug Likeness（Qed）
0.693