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Herb: 5Ingredient: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26404
- Core Entity Id
- 32538
- Source Entity Count
- 1
- Preferred Name
- Methyl vanillate
- Name En
- Methyl Vanillate
- Pubchem Id
- 19844
- Smiles Canonical
- COC1=C(C=CC(=C1)C(=O)OC)O
- Molecular Formula
- C9H10O4
- Molecular Weight
- 182.1750
- Inchikey
- BVWTXUYLKBHMOX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1874
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6980
- Polar Surface Area
- 55.7600
- Molecular Volume
- 145.4300
- Alogp
- 1.4260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Vanillate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl vanillate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl vanillate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl vanillate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl vanillate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
台湾蒲公英
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN PU GONG YING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Dandelion*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3943-74-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3943-74-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3-methoxybenzoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3-methoxybenzoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
BENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
BENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00008438
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00008438
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-methoxy-4-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-methoxy-4-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 4-hydroxy-3-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 4-hydroxy-3-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylvanillate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylvanillate
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
vanillic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methylvanillate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾蒲公英TAI WAN PU GONG YINGTaiwan Dandelion*3943-74-64-Hydroxy-3-methoxybenzoic acid methyl esterBENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTERMFCD00008438Methyl 3-methoxy-4-hydroxybenzoateMethyl 4-hydroxy-3-methoxybenzoateMethylvanillateVanillic acid, methyl estervanillic acid methyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035460HBIN047743
Npass
NPC159418
Tcmid
147963504439327
Sym Map
SMIT25406
Pub Chem
19844
Tcmbank
TCMBANKIN048611TCMBANKIN061562
Etcm Ingredient
Methyl vanillate
Itcmdb Generated
ITX-INGREDIENT-14B5BA21B88FITX-INGREDIENT-4EA0C80447D5ITX-INGREDIENT-652FD42427D3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2389
Jx
2.91272
Jy
3.10616
Bic
0.79239
Cic
0.46153
Phi
3.13366
Sic
0.87527
Log D
1.369
Sc 0
13
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
1.426
Chi 0
9.84493
Chi 1
6.18507
Chi 2
5.10427
In Ch I
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
Mol Wt
182.175
Pmi X
48.0039
Energy
14.83
Sc 3 C
4
Sc 3 P
21
Smiles
COC1=C(C=CC(=C1)C(=O)OC)O
Zagreb
60
37 Flag
37
Chi 3 C
0.80473
Chi 3 P
4.3761
Chi V 0
7.404
Chi V 1
3.6405
Chi V 2
2.3782
C Count
9
Kappa 1
11.0769
Kappa 2
5.02422
Kappa 3
2.72108
Mol Log P
1.1874
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
45.742
Chi 3 Ch
0
Dipole X
4.15082
Dipole Y
-0.51431
Dipole Z
-0.0005
Iac Mean
1.49101
In Ch Ikey
BVWTXUYLKBHMOX-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
台湾蒲公英
Admet Bbb
-0.599
Chi V 3 C
0.24847
Chi V 3 P
1.60082
Es Sum D O
11.033
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
3
Hbd Count
1
Iac Total
34.2933
Jurs Rasa
0.62458
Jurs Rncg
0.2612
Jurs Rncs
12.5943
Jurs Rpcg
0.45914
Jurs Rpcs
3.99224
Jurs Rpsa
0.37541
Jurs Sasa
343.388
Jurs Tasa
214.475
Jurs Tpsa
128.913
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
53.2671
Shadow Xz
30.0235
Shadow Yz
21.505
Shadow Nu
3.20586
Tcm Name2
TAI WAN PU GONG YING
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2007_3d_all/14804.mol2
Reference
2529, 4488, 4706
Chi V 3 Ch
0
Dipole Mag
4.18256
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
9.212
Es Sum Ss O
9.321
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.85496
Kappa 2 Am
4.13372
Kappa 3 Am
2.11934
Num Hdonors
1
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
4.259
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.592
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.46
Es Sum S Ch3
2.706
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-30.8533
Jurs Dpsa 3
50.7517
Jurs Fnsa 1
0.54492
Jurs Fnsa 2
-0.74726
Jurs Fnsa 3
-0.11899
Jurs Fpsa 1
0.45507
Jurs Fpsa 2
0.28988
Jurs Fpsa 3
0.02881
Jurs Pnsa 1
187.121
Jurs Pnsa 2
-256.597
Jurs Pnsa 3
-40.8565
Jurs Ppsa 1
156.267
Jurs Ppsa 3
9.89516
Jurs Wnsa 1
64.255
Jurs Wnsa 2
-88.1124
Jurs Wnsa 3
-14.0296
Jurs Wpsa 1
53.6604
Jurs Wpsa 3
3.39788
Num Pi Bonds
0
Tcm Name En
Taiwan Dandelion*
Admet Psa 2 D
55.976
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
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
4
Num H Donors
1
Admet Alog P98
1.427
Admet Ext Ppb
-3.35632
Drug Likeness
0.698
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
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.04699
Shadow Xyfrac
0.60931
Shadow Xzfrac
0.8101
Shadow Yzfrac
0.78861
Strain Energy
16.51
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
182.058
Molecular Sasa
355.032
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9002
Shadow Ylength
8.0202
Shadow Zlength
3.40007
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)C(=O)OC)O
Molecular Savol
313.157
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.47837
Admet Solubility
-1.695
Canonical Smiles
COC1=C(C=CC(=C1)C(=O)OC)O
Herb Alias Names
Methyl 4-hydroxy-3-methoxybenzoate3943-74-6Methyl 3-methoxy-4-hydroxybenzoateVanillic acid, methyl ester4-Hydroxy-3-methoxybenzoic acid methyl esterBENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTERMethylvanillateVanillic acid methyl esterMFCD00008438
Minimized Energy
-1.68
Molecular Weight
182.060
Molecular Volume
145.43
Molecular Weight
182.173
Num Macro Chains
0
Molecular Formula
C9H10O4
Molecular Formula
C9H10O4
Molecular Formula
C9H10O4
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
3
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.457
Admet Ext Hepatotoxic
-7.98676
Admet Unknown Alog P98
0
Molecular Surface Area
198.54
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.256
Admet Ext Ppb Applicability#Md
11.0738
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6573
Admet Ext Ppb Applicability#Mdpvalue
0.448404
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
9.82929
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006081
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.128081
Quantitative Estimate Of Drug Likeness（Qed）
0.698