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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26096
- Core Entity Id
- 32197
- Source Entity Count
- 1
- Preferred Name
- Methyl-4-o-methylgallate
- Name En
- Pubchem Id
- 5319726
- Smiles Canonical
- COC1=C(C=C(C=C1O)C(=O)OC)O
- Molecular Formula
- C9H10O5
- Molecular Weight
- 198.1740
- Inchikey
- SUGIJIFASYORQN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3-4,10-11H,1-2H3
- Isomeric Smiles
- COC1=C(C=C(C=C1O)C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8930
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6900
- Polar Surface Area
- 75.9800
- Molecular Volume
- 152.2900
- Alogp
- 1.1840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl-4-O-Methylgallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl-4-O-methylgallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl-4-o-methylgallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl-4-o-methylgallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl-4-o-methylgallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4'-O-methyl)methyl gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
(4'-O-methyl)methyl gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
24093-81-0
Role
alias
Source
HERB_v2
Preferred
No
Name
24093-81-0
Role
alias
Source
TCMBank
Preferred
No
Name
24093-81-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxy-4-methoxybenzoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dihydroxy-4-methoxybenzoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-Dihydroxy-4-methoxybenzoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSYID
Role
alias
Source
TCMBank
Preferred
No
Name
ACM24093810
Role
alias
Source
TCMBank
Preferred
No
Name
AK550949
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006283782
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006283782
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006283782
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3,5-dihydroxy-4-methoxy-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL491990
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL491990
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL491990
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0J5233
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20415758
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20415758
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20415758
Role
alias
Source
TCMBank
Preferred
No
Name
FCH837428
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0699716
Role
alias
Source
TCMBank
Preferred
No
Name
M2794
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00017195
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00017195
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00017195
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl-4-O-methylgallate
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2728130
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2728130
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2728130
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC14775842
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 3,5-dihydroxy-4-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 3,5-dihydroxy-4-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 3,5-dihydroxy-4-methoxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
万寿菊;金钱苦叶草;金腰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WAN SHOU JU;JIN QIAN KU YE CAO;JIN QIAN KU YE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Aztec Marigold;Goldsaxifrage Herb;GoIdsaxifrage Herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4'-O-methyl)methyl gallate24093-81-03,5-Dihydroxy-4-methoxybenzoic acid methyl esterAC1NSYIDACM24093810AK550949AKOS006283782Benzoic acid, 3,5-dihydroxy-4-methoxy-, methyl esterCHEMBL491990CTK0J5233DTXSID20415758FCH837428FT-0699716M2794MFCD00017195SCHEMBL2728130ZINC14775842methyl 3,5-dihydroxy-4-methoxybenzoate万寿菊;金钱苦叶草;金腰WAN SHOU JU;JIN QIAN KU YE CAO;JIN QIAN KU YE CAOAztec Marigold;Goldsaxifrage Herb;GoIdsaxifrage Herb
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035020
Npass
NPC25305
Tcmid
14594
Sym Map
SMIT16676
Pub Chem
5319726
Tcmbank
TCMBANKIN005092TCMBANKIN051088
Etcm Ingredient
Methyl-4-O-methylgallate
Itcmdb Generated
ITX-INGREDIENT-89CBB399F1E2ITX-INGREDIENT-F96366E4C9A6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09306
Jx
3.03507
Jy
3.25618
Bic
0.74175
Cic
0.71428
Phi
3.3168
Sic
0.81239
Log D
0.825
Sc 0
14
Sc 1
14
Sc 2
19
Type
Other ingredients
Alog P
1.184
Chi 0
10.7152
Chi 1
6.59575
Chi 2
5.64368
In Ch I
InChI=1S/C9H10O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3-4,10-11H,1-2H3
Mol Wt
198.1739999999999
Pmi X
52.5032
Energy
19.77
Sc 3 C
5
Sc 3 P
24
Smiles
COC1=C(C=C(C=C1O)C(=O)OC)O
Zagreb
66
Chi 3 C
1.00985
Chi 3 P
4.73096
Chi V 0
7.77387
Chi V 1
3.78078
Chi V 2
2.53932
Kappa 1
12.0714
Kappa 2
5.18559
Kappa 3
2.75
Mol Log P
0.8929999999999996
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.436
Chi 3 Ch
0
Dipole X
-3.88904
Dipole Y
-0.35943
Dipole Z
0.00077
Iac Mean
1.52836
In Ch Ikey
SUGIJIFASYORQN-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
万寿菊;金钱苦叶草;金腰
Admet Bbb
-1.003
Chi V 3 C
0.30513
Chi V 3 P
1.67494
Es Sum D O
11.032
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
3
Hbd Count
2
Iac Total
36.6809
Jurs Rasa
0.54784
Jurs Rncg
0.21468
Jurs Rncs
8.14304
Jurs Rpcg
0.37618
Jurs Rpcs
3.45264
Jurs Rpsa
0.45215
Jurs Sasa
354.897
Jurs Tasa
194.429
Jurs Tpsa
160.468
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
56.7732
Shadow Xz
33.9572
Shadow Yz
20.8515
Shadow Nu
3.59416
Tcm Name2
WAN SHOU JU;JIN QIAN KU YE CAO;JIN QIAN KU YE CAO
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/5768.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
3.90561
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
18.647
Es Sum Ss O
9.109
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8086
Kappa 2 Am
4.29615
Kappa 3 Am
2.16827
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
2.314
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.638
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.641
Es Sum S Ch3
2.507
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-29.8027
Jurs Dpsa 3
61.5468
Jurs Fnsa 1
0.54198
Jurs Fnsa 2
-0.90405
Jurs Fnsa 3
-0.14237
Jurs Fpsa 1
0.45801
Jurs Fpsa 2
0.35621
Jurs Fpsa 3
0.03105
Jurs Pnsa 1
192.35
Jurs Pnsa 2
-320.842
Jurs Pnsa 3
-50.5261
Jurs Ppsa 1
162.547
Jurs Ppsa 3
11.0207
Jurs Wnsa 1
68.2644
Jurs Wnsa 2
-113.866
Jurs Wnsa 3
-17.9316
Jurs Wpsa 1
57.6875
Jurs Wpsa 3
3.9112
Num Pi Bonds
0
Tcm Name En
Aztec Marigold;Goldsaxifrage Herb;GoIdsaxifrage Herb
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
1.184
Admet Ext Ppb
-4.77548
Drug Likeness
0.69
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.14124
Shadow Xyfrac
0.58709
Shadow Xzfrac
0.8172
Shadow Yzfrac
0.775
Strain Energy
16.72
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
12.2208
Shadow Ylength
7.91285
Shadow Zlength
3.40017
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1O)C(=O)OC)O
Molecular Savol
322.289
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.79014
Admet Solubility
-1.353
Canonical Smiles
COC1=C(C=C(C=C1O)C(=O)OC)O
Herb Alias Names
methyl 3,5-dihydroxy-4-methoxybenzoate24093-81-0(4'-O-methyl)methyl gallateMFCD000171953,5-Dihydroxy-4-methoxybenzoic acid methyl esterCHEMBL491990SCHEMBL2728130DTXSID20415758AKOS006283782
Minimized Energy
3.05
Molecular Weight
198.050
Molecular Volume
152.29
Molecular Weight
198.17 g/mol
Num Macro Chains
0
Molecular Formula
C9H10O5
Molecular Formula
C9H10O5
Molecular Formula
C9H10O5
Num Rotatable Bonds
2
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
-0.997
Admet Ext Hepatotoxic
-4.02515
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
75.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.347
Admet Ext Ppb Applicability#Md
10.87
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8811
Admet Ext Ppb Applicability#Mdpvalue
0.554694
Molecular Fractional Polar Surface Area
0.362
Admet Ext Hepatotoxic Applicability#Md
10.5453
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000403
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.023758
Quantitative Estimate Of Drug Likeness（Qed）
0.690