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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26042
- Core Entity Id
- 32137
- Source Entity Count
- 1
- Preferred Name
- Methyl 2-hydroxy-3,4-dimethoxybenzoate
- Name En
- Pubchem Id
- 5319678
- Smiles Canonical
- COC1=C(C(=C(C=C1)C(=O)OC)O)OC
- Molecular Formula
- C10H12O5
- Molecular Weight
- 212.2010
- Inchikey
- ODKFBQCYKKPNLJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O5/c1-13-7-5-4-6(10(12)15-3)8(11)9(7)14-2/h4-5,11H,1-3H3
- Isomeric Smiles
- COC1=C(C(=C(C=C1)C(=O)OC)O)OC
- Cas Id
- 6395-23-9
- Ob Score
- 79.2958
- Mol Logp
- 1.1960
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7620
- Polar Surface Area
- 64.9900
- Molecular Volume
- 167.3800
- Alogp
- 1.4100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 2-Hydroxy-3,4-Dimethoxybenzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl 2-hydroxy-3,4-dimethoxy benzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl 2-hydroxy-3,4-dimethoxybenzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl 2-hydroxy-3,4-dimethoxybenzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl 2-hydroxy-3,4-dimethoxybenzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-3,4-dimethoxy-benzoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3,4-dimethoxy-benzoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-3,4-dimethoxy-benzoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethoxysalicylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
6395-23-9
Role
alias
Source
TCMBank
Preferred
No
Name
6395-23-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6395-23-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSYFM
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040734606
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734606
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8455
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8455
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3,4-dimethoxy-2-hydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 3,4-dimethoxy-2-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3,4-dimethoxy-2-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ODKFBQCYKKPNLJ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ODKFBQCYKKPNLJ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
ODKFBQCYKKPNLJ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1434290
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1434290
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1434290
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2-hydroxy-3,4-dimethoxy-benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
降真香(降香)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG ZHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Odorate Rosewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methyl 2-hydroxy-3,4-dimethoxy benzoate2-hydroxy-3,4-dimethoxy-benzoic acid methyl ester3,4-Dimethoxysalicylic acid methyl ester6395-23-9AC1NSYFMAKOS040734606FS-8455Methyl 3,4-dimethoxy-2-hydroxybenzoateODKFBQCYKKPNLJ-UHFFFAOYSA-NSCHEMBL1434290methyl 2-hydroxy-3,4-dimethoxy-benzoate降真香(降香)JIANG ZHEN XIANGOdorate Rosewood
Cross References
Trusted external identifiers retained for this final record.
Cas
6395-23-9
Herb
HBIN034960
Npass
NPC73698
Tcmid
14494
Tcmsp
MOL002992
Sym Map
SMIT00872
Pub Chem
5319678
Tcmbank
TCMBANKIN020283TCMBANKIN051404
Etcm Ingredient
Methyl 2-hydroxy-3,4-dimethoxy benzoate
Itcmdb Generated
ITX-INGREDIENT-85FC40F9D95EITX-INGREDIENT-FEA7ECD29BD8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.13957
Jx
3.10152
Jy
3.34667
Bic
0.73908
Cic
0.76731
Phi
3.92865
Sic
0.80359
Log D
1.405
Sc 0
15
Sc 1
15
Sc 2
20
Type
Other ingredients
Alog P
1.41
Chi 0
11.4223
Chi 1
7.15059
Chi 2
5.72628
In Ch I
InChI=1S/C10H12O5/c1-13-7-5-4-6(10(12)15-3)8(11)9(7)14-2/h4-5,11H,1-3H3
Mol Wt
212.201
Pmi X
64.1844
Cas Id
6395-23-9
Energy
25.06
Sc 3 C
5
Sc 3 P
27
Smiles
COC1=C(C(=C(C=C1)C(=O)OC)O)OC
Zagreb
70
Chi 3 C
0.86698
Chi 3 P
5.19761
Chi V 0
8.7349
Chi V 1
4.17553
Chi V 2
2.68882
Kappa 1
13.0667
Kappa 2
5.91499
Kappa 3
2.76543
Mol Log P
1.196
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
52.206
Chi 3 Ch
0
Dipole X
3.28453
Dipole Y
0.41208
Dipole Z
-0.00085
Iac Mean
1.50124
In Ch Ikey
ODKFBQCYKKPNLJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
79.29576679.2957662279.296
Suppress
0
Tcm Name
降真香(降香)
Admet Bbb
-0.745
Chi V 3 C
0.27969
Chi V 3 P
1.9247
Es Sum D O
11.223
Es Sum T N
0
E Adj Equ
151.918
E Adj Mag
212.877
Hba Count
4
Hbd Count
1
Iac Total
40.5335
Jurs Rasa
0.69976
Jurs Rncg
0.21082
Jurs Rncs
6.77685
Jurs Rpcg
0.34065
Jurs Rpcs
2.7974
Jurs Rpsa
0.30023
Jurs Sasa
371.383
Jurs Tasa
259.882
Jurs Tpsa
111.501
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
60.8411
Shadow Xz
32.3965
Shadow Yz
20.4268
Shadow Nu
3.42865
Tcm Name2
JIANG ZHEN XIANG
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/5709.mol2
Reference
1266
Chi V 3 Ch
0
Dipole Mag
3.31028
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
9.696
Es Sum Ss O
14.362
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8028
Kappa 2 Am
4.99285
Kappa 3 Am
2.21385
Num Hdonors
1
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
2.923
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.21
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.631
Es Sum S Ch3
4.047
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
75.4405
Jurs Dpsa 3
47.9628
Jurs Fnsa 1
0.39843
Jurs Fnsa 2
-0.67553
Jurs Fnsa 3
-0.09256
Jurs Fpsa 1
0.60156
Jurs Fpsa 2
0.5212
Jurs Fpsa 3
0.03659
Jurs Pnsa 1
147.971
Jurs Pnsa 2
-250.88
Jurs Pnsa 3
-34.3733
Jurs Ppsa 1
223.412
Jurs Ppsa 3
13.5895
Jurs Wnsa 1
54.954
Jurs Wnsa 2
-93.1724
Jurs Wnsa 3
-12.7657
Jurs Wpsa 1
82.9713
Jurs Wpsa 3
5.04689
Num Pi Bonds
0
Tcm Name En
Odorate Rosewood
Admet Psa 2 D
64.906
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
1
Es Count Ss O
3
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
1
Admet Alog P98
1.41
Admet Ext Ppb
-1.09056
Drug Likeness
0.762
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
3
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
12
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.12424
Shadow Xyfrac
0.6909
Shadow Xzfrac
0.81732
Shadow Yzfrac
0.79532
Strain Energy
22.2
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
212.068
Molecular Sasa
391.217
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6577
Shadow Ylength
7.55384
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C(C=C1)C(=O)OC)O)OC
Molecular Savol
343.975
Molecule Weight
212.22
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.23613
Admet Solubility
-1.82
Canonical Smiles
COC1=C(C(=C(C=C1)C(=O)OC)O)OC
Herb Alias Names
6395-23-9SCHEMBL1434290ODKFBQCYKKPNLJ-UHFFFAOYSA-NAKOS040734606FS-8455Methyl 3,4-dimethoxy-2-hydroxybenzoate2-hydroxy-3,4-dimethoxy-benzoic acid methyl ester
Minimized Energy
2.86
Molecular Weight
212.070
Molecular Volume
167.38
Molecular Weight
212.2
Molecule Formula
C10H12O5
Num Macro Chains
0
Molecular Formula
C10H12O5
Molecular Formula
C10H12O5
Molecular Formula
C10H12O5
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.497
Admet Ext Hepatotoxic
-3.56901
Admet Unknown Alog P98
0
Molecular Surface Area
233.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
64.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.248
Admet Ext Ppb Applicability#Md
11.1628
Fda Maximum Daily Dose (Fdamdd)
0.022
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7121
Admet Ext Ppb Applicability#Mdpvalue
0.403042
Molecular Fractional Polar Surface Area
0.277
Admet Ext Hepatotoxic Applicability#Md
9.80706
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005428
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.13379
Quantitative Estimate Of Drug Likeness（Qed）
0.762