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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26405
- Core Entity Id
- 32539
- Source Entity Count
- 1
- Preferred Name
- Methyl veratrate
- Name En
- Pubchem Id
- 16522
- Smiles Canonical
- COC1=C(C=C(C=C1)C(=O)OC)OC
- Molecular Formula
- C10H12O4
- Molecular Weight
- 196.2020
- Inchikey
- BIGQPYZPEWAPBG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C(=O)OC)OC
- Cas Id
- 2150-38-1
- Ob Score
- 55.3490
- Mol Logp
- 1.4904
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6870
- Polar Surface Area
- 44.7600
- Molecular Volume
- 159.8300
- Alogp
- 1.6520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Veratrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl veratrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl veratrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl veratrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
197955_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2150-38-1
Role
alias
Source
TCMBank
Preferred
No
Name
2150-38-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2150-38-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dimethoxybenzoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dimethoxybenzoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethoxybenzoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-20957
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,4-dimethoxy-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3,4-dimethoxy-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3,4-dimethoxy-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 218-424-1
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL 3,4-DIMETHOXYBENZOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL 3,4-DIMETHOXYBENZOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00008430
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00008430
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3,4-dimethoxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 15668
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-15668
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-15668
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5406427
Role
alias
Source
TCMBank
Preferred
No
Name
UVN42ZC9BD
Role
alias
Source
HERB_v2
Preferred
No
Name
UVN42ZC9BD
Role
alias
Source
itcmdb_public
Preferred
No
Name
Veratric acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratric acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Veratric acid, methyl ester (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00406991
Role
alias
Source
TCMBank
Preferred
No
Name
methyl veratrate
Role
alias
Source
TCMBank
Preferred
No
Name
veratric acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
金发藓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN FA XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common GoId-hair Moss*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
197955_ALDRICH2150-38-13,4-Dimethoxybenzoic acid methyl esterAI3-20957Benzoic acid, 3,4-dimethoxy-, methyl esterEINECS 218-424-1InChI=1/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3HMETHYL 3,4-DIMETHOXYBENZOATEMFCD00008430NSC 15668NSC-15668ST5406427UVN42ZC9BDVeratric acid, methyl esterVeratric acid, methyl ester (8CI)ZINC00406991veratric acid methyl ester金发藓JIN FA XIANCommon GoId-hair Moss*
Cross References
Trusted external identifiers retained for this final record.
Cas
2150-38-1
Herb
HBIN035462
Npass
NPC154275
Tcmid
14798
Tcmsp
MOL007271
Sym Map
SMIT08739
Pub Chem
16522
Tcmbank
TCMBANKIN006011TCMBANKIN051410
Itcmdb Generated
ITX-INGREDIENT-772DA3955A09
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84237
Jx
2.91139
Jy
3.12155
Bic
0.68163
Cic
0.96498
Phi
3.76162
Sic
0.74654
Log D
1.652
Sc 0
14
Sc 1
14
Sc 2
18
Type
Other ingredients
Alog P
1.652
Chi 0
10.552
Chi 1
6.72307
Chi 2
5.29531
In Ch I
InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3
Mol Wt
196.2019999999999
Pmi X
60.2916
Cas Id
2150-38-1
Energy
14.67
Sc 3 C
4
Sc 3 P
23
Smiles
COC1=C(C=C(C=C1)C(=O)OC)OC
Zagreb
64
Chi 3 C
0.7357
Chi 3 P
4.67785
Chi V 0
8.36504
Chi V 1
4.02927
Chi V 2
2.56134
Kappa 1
12.0714
Kappa 2
5.77777
Kappa 3
2.99432
Mol Log P
1.4904
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
50.511
Chi 3 Ch
0
Dipole X
-2.89699
Dipole Y
-1.10825
Dipole Z
0.00057
Iac Mean
1.46048
In Ch Ikey
BIGQPYZPEWAPBG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
55.34955.34902855.34902819
Suppress
0
Tcm Name
金发藓
Admet Bbb
-0.341
Chi V 3 C
0.24285
Chi V 3 P
1.80463
Es Sum D O
11.162
Es Sum T N
0
E Adj Equ
134.857
E Adj Mag
186.117
Hba Count
4
Hbd Count
0
Iac Total
37.9726
Jurs Rasa
0.73562
Jurs Rncg
0.25494
Jurs Rncs
4.58921
Jurs Rpcg
0.42831
Jurs Rpcs
3.93103
Jurs Rpsa
0.26437
Jurs Sasa
365.428
Jurs Tasa
268.819
Jurs Tpsa
96.6093
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
58.0552
Shadow Xz
32.7007
Shadow Yz
22.7385
Shadow Nu
3.44494
Tcm Name2
JIN FA XIAN
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/5900.mol2
Reference
1504
Chi V 3 Ch
0
Dipole Mag
3.10173
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
0
Es Sum Ss O
14.64
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8483
Kappa 2 Am
4.85446
Kappa 3 Am
2.39116
Num Hdonors
0
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
4.85
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.528
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.398
Es Sum S Ch3
4.382
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
75.5989
Jurs Dpsa 3
41.4464
Jurs Fnsa 1
0.39656
Jurs Fnsa 2
-0.53909
Jurs Fnsa 3
-0.07865
Jurs Fpsa 1
0.60343
Jurs Fpsa 2
0.41206
Jurs Fpsa 3
0.03477
Jurs Pnsa 1
144.914
Jurs Pnsa 2
-196.998
Jurs Pnsa 3
-28.7392
Jurs Ppsa 1
220.513
Jurs Ppsa 3
12.7071
Jurs Wnsa 1
52.9558
Jurs Wnsa 2
-71.9885
Jurs Wnsa 3
-10.5021
Jurs Wpsa 1
80.5818
Jurs Wpsa 3
4.64353
Num Pi Bonds
0
Tcm Name En
Common GoId-hair Moss*
Admet Psa 2 D
44.091
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
0
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
4
Num H Donors
0
Admet Alog P98
1.652
Admet Ext Ppb
-2.30677
Drug Likeness
0.687
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
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.0735
Shadow Xyfrac
0.59604
Shadow Xzfrac
0.82109
Shadow Yzfrac
0.80423
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
196.074
Molecular Sasa
381.582
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7131
Shadow Ylength
8.3155
Shadow Zlength
3.40009
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C(C=C1)C(=O)OC)OC
Molecular Savol
334.843
Molecule Weight
196.22
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.76305
Admet Solubility
-2.257
Canonical Smiles
COC1=C(C=C(C=C1)C(=O)OC)OC
Herb Alias Names
METHYL 3,4-DIMETHOXYBENZOATE2150-38-1Benzoic acid, 3,4-dimethoxy-, methyl esterVeratric acid, methyl ester3,4-Dimethoxybenzoic acid methyl esterUVN42ZC9BDMFCD00008430NSC-15668veratric acid methyl ester
Minimized Energy
-2.05
Molecular Volume
159.83
Molecular Weight
196.2
Num Macro Chains
0
Molecular Formula
C10H12O4
Molecular Formula
C10H12O4
Num Rotatable Bonds
3
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
4
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.007
Admet Ext Hepatotoxic
-7.13958
Admet Unknown Alog P98
0
Molecular Surface Area
222.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.161
Admet Ext Ppb Applicability#Md
9.81221
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.964
Admet Ext Ppb Applicability#Mdpvalue
0.941548
Molecular Fractional Polar Surface Area
0.201
Admet Ext Hepatotoxic Applicability#Md
9.23359
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003186
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.343527