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Herb: 2Ingredient: 1Target: 7Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6290
- Core Entity Id
- 10172
- Source Entity Count
- 1
- Preferred Name
- 4-o-methylgallic acid
- Name En
- Pubchem Id
- 78016
- Smiles Canonical
- COc1c(O)cc(C(=O)O)cc1O
- Molecular Formula
- C8H8O5
- Molecular Weight
- 184.1470
- Inchikey
- UBXDWYFLYYJQFR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12)
- Isomeric Smiles
- COC1=C(C=C(C=C1O)C(=O)O)O
- Cas Id
- 883555
- Ob Score
- 36.7409
- Mol Logp
- 0.8046
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6320
- Polar Surface Area
- 86.9900
- Molecular Volume
- 136.5100
- Alogp
- 0.9590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-O-Methylgallic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-O-methylgallic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-o-methylgallic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-o-methylgallic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
刀豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAO DOU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
0XW32QVU6J
Role
alias
Source
HERB_v2
Preferred
No
Name
0XW32QVU6J
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxy-4-methoxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxy-4-methoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dihydroxy-p-anisic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxy-p-anisic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-3,5-dihydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-3,5-dihydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxygallic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxygallic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4319-02-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4319-02-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxyisovanillic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxyisovanillic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3,5-dihydroxy-4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3,5-dihydroxy-4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0XW32QVU6J
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0XW32QVU6J
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-4-methoxy-benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-O-Methylgallic acid
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 224-346-9
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刀豆DAO DOU0XW32QVU6J3,5-Dihydroxy-4-methoxybenzoic acid3,5-Dihydroxy-p-anisic acid4-Methoxy-3,5-dihydroxybenzoic acid4-Methoxygallic Acid4319-02-25-Hydroxyisovanillic acidBenzoic acid, 3,5-dihydroxy-4-methoxy-UNII-0XW32QVU6J5.理气药(22-22)qi-regulating medicinal3,5-dihydroxy-4-methoxy-benzoic acidEINECS 224-346-9
Cross References
Trusted external identifiers retained for this final record.
Cas
4319-02-2
Herb
HBIN010784HBIN007619
Npass
NPC95679
Tcmid
5962
Tcmsp
MOL003934
Sym Map
SMIT05934
Pub Chem
78016
Tcmbank
TCMBANKIN042094TCMBANKIN061515
Itcmdb Generated
ITX-INGREDIENT-79242E45F43B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02698
Jx
3.12247
Jy
3.33143
Bic
0.74055
Cic
0.67345
Phi
2.74025
Sic
0.818
Log D
-0.548
Sc 0
13
Sc 1
13
Sc 2
18
Type
Other ingredients
Alog P
0.959
Chi 0
10.0081
Chi 1
6.05774
Chi 2
5.50217
In Ch I
InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12)
Mol Wt
184.147
Pmi X
52.0271
Cas Id
883555
Energy
19.66
Sc 3 C
5
Sc 3 P
22
Smiles
c1([H])c(C(O[H])=O)c([H])c(O[H])c(OC([H])([H])[H])c1O[H]
Zagreb
62
37 Flag
37
Chi 3 C
1.10748
Chi 3 P
4.22508
Chi V 0
6.81283
Chi V 1
3.39201
Chi V 2
2.35289
C Count
8
Kappa 1
11.0769
Kappa 2
4.48148
Kappa 3
2.47933
Mol Log P
0.8045999999999998
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
42.667
Chi 3 Ch
0
Dipole X
1.78806
Dipole Y
-1.62937
Dipole Z
-0.00015
Iac Mean
1.55376
In Ch Ikey
UBXDWYFLYYJQFR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.7409177236.741
Suppress
0
Tcm Name
刀豆
Admet Bbb
-1.261
Chi V 3 C
0.3091
Chi V 3 P
1.50079
Es Sum D O
10.441
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
2
Hbd Count
2
Iac Total
32.629
Jurs Rasa
0.38996
Jurs Rncg
0.21307
Jurs Rncs
8.12757
Jurs Rpcg
0.39779
Jurs Rpcs
3.84309
Jurs Rpsa
0.61003
Jurs Sasa
334.448
Jurs Tasa
130.424
Jurs Tpsa
204.024
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
52.0254
Shadow Xz
29.1124
Shadow Yz
20.8195
Shadow Nu
3.12219
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/5.理气药(22-22)/刀豆/structure/4-O-methylgallic acid.mol2
Chi V 3 Ch
0
Dipole Mag
2.41909
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
26.879
Es Sum Ss O
4.617
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.81525
Kappa 2 Am
3.62938
Kappa 3 Am
1.90295
Num Hdonors
3
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
2.001
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.139
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.229
Es Sum S Ch3
1.259
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-139.778
Jurs Dpsa 3
72.2645
Jurs Fnsa 1
0.70896
Jurs Fnsa 2
-1.19152
Jurs Fnsa 3
-0.19193
Jurs Fpsa 1
0.29103
Jurs Fpsa 2
0.21233
Jurs Fpsa 3
0.02414
Jurs Pnsa 1
237.113
Jurs Pnsa 2
-398.499
Jurs Pnsa 3
-64.1883
Jurs Ppsa 1
97.3351
Jurs Ppsa 3
8.07627
Jurs Wnsa 1
79.3021
Jurs Wnsa 2
-133.277
Jurs Wnsa 3
-21.4677
Jurs Wpsa 1
32.5535
Jurs Wpsa 3
2.70109
Num Pi Bonds
0
Tcm Name En
DAO DOU
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
88.677
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
3
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
5
Num H Donors
3
Admet Alog P98
0.959
Admet Ext Ppb
-5.00644
Drug Likeness
0.632
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
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
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.02072
Shadow Xyfrac
0.61805
Shadow Xzfrac
0.80658
Shadow Yzfrac
0.77222
Strain Energy
16.29
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
184.037
Molecular Sasa
338.117
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6156
Shadow Ylength
7.92945
Shadow Zlength
3.40004
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1O)C(=O)O)O
Molecular Savol
300.603
Molecule Weight
184.16
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.81686
Admet Solubility
-0.921
Canonical Smiles
COC1=C(C=C(C=C1O)C(=O)O)O
Herb Alias Names
3,5-Dihydroxy-4-methoxybenzoic acid4319-02-2Benzoic acid, 3,5-dihydroxy-4-methoxy-4-Methoxy-3,5-dihydroxybenzoic acid5-Hydroxyisovanillic acid0XW32QVU6J3,5-Dihydroxy-p-anisic acid4-Methoxygallic AcidUNII-0XW32QVU6J
Minimized Energy
3.37
Molecular Volume
136.51
Molecular Weight
184.146
Num Macro Chains
0
Molecular Formula
C8H8O5
Molecular Formula
C8H8O5
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.738
Admet Ext Hepatotoxic
-2.76231
Admet Unknown Alog P98
0
Molecular Surface Area
185.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.461
Admet Ext Ppb Applicability#Md
10.8154
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2039
Admet Ext Ppb Applicability#Mdpvalue
0.58299
Molecular Fractional Polar Surface Area
0.468
Admet Ext Hepatotoxic Applicability#Md
10.978
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000187
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006645