ITCMDBv1
IngredientID 3448

3-(4-methoxyphenyl)-2-methyl-2-acrylicacid

C11H12O3

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3448
Core Entity Id
7019
Source Entity Count
1
Preferred Name
3-(4-methoxyphenyl)-2-methyl-2-acrylicacid
Name En
Pubchem Id
5319483
Smiles Canonical
CC(=CC1=CC=C(C=C1)OC)C(=O)O
Molecular Formula
C11H12O3
Molecular Weight
192.2140
Inchikey
SVHHFLSABYBJTE-BQYQJAHWSA-N
Inchi
InChI=1S/C11H12O3/c1-8(11(12)13)7-9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b8-7+
Isomeric Smiles
C/C(=C\C1=CC=C(C=C1)OC)/C(=O)O
Cas Id
Ob Score
Mol Logp
2.1831
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
3
Drug Likeness
0.7460
Polar Surface Area
46.5300
Molecular Volume
156.7500
Alogp
2.3570

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3-(4-Methoxyphenyl)-2-Methyl-2-Acrylicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(4-Methoxyphenyl)-2-methyl-2-acrylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(4-methoxyphenyl)-2-methyl-2-acrylicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(4-methoxyphenyl)-2-methyl-2-acrylicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(4-methoxyphenyl)-2-methyl-2-acrylicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2E)-3-(4-METHOXYPHENYL)-2-METHYLPROP-2-ENOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-(4-METHOXYPHENYL)-2-METHYLPROP-2-ENOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(4-Methoxyphenyl)-2-methylacrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(4-Methoxyphenyl)-2-methylacrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(4-methoxyphenyl)-2-methylprop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(4-methoxyphenyl)-2-methylprop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13048-80-1
Role
alias
Source
HERB_v2
Preferred
No
Name
13048-80-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-methoxyphenyl)-2-methyl-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-methoxyphenyl)-2-methyl-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-Methoxyphenyl)-2-methyl-2-propenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-Methoxyphenyl)-2-methyl-2-propenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-methoxyphenyl)-2-methyl-2-acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
40527-52-4
Role
alias
Source
HERB_v2
Preferred
No
Name
40527-52-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC49128
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC49128
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1237224
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1237224
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1237225
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1237225
Role
alias
Source
itcmdb_public
Preferred
No
Name
山奈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN NAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GaIanga ResurrectionI iIy
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-(4-Methoxyphenyl)-2-methyl-2-acrylic acid(2E)-3-(4-METHOXYPHENYL)-2-METHYLPROP-2-ENOIC ACID(E)-3-(4-Methoxyphenyl)-2-methylacrylic acid(E)-3-(4-methoxyphenyl)-2-methylprop-2-enoic acid13048-80-12-Propenoic acid, 3-(4-methoxyphenyl)-2-methyl-, (2E)-3-(4-Methoxyphenyl)-2-methyl-2-propenoic acid40527-52-4NSC49128SCHEMBL1237224SCHEMBL1237225山奈SHAN NAIGaIanga ResurrectionI iIy

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007490
Npass
NPC206395
Tcmid
1405331573
Sym Map
SMIT16520SMIT19346
Pub Chem
5319483
Tcmbank
TCMBANKIN009308TCMBANKIN051387
Etcm Ingredient
3-(4-Methoxyphenyl)-2-methyl-2-acrylic acid
Itcmdb Generated
ITX-INGREDIENT-1E5D6923CA03ITX-INGREDIENT-0FCA333C5BC9

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.09306
Jx
2.80022
Jy
2.9036
Bic
0.72813
Cic
0.71428
Phi
3.56355
Sic
0.81239
Log D
0.916
Sc 0
14
Sc 1
14
Sc 2
18
Type
Other ingredients
Alog P
2.357
Chi 0
10.552
Chi 1
6.63022
Chi 2
5.752
In Ch I
InChI=1S/C11H12O3/c1-8(11(12)13)7-9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b8-7+
Mol Wt
192.214
Pmi X
27.8527
Energy
20.28
Sc 3 C
4
Sc 3 P
20
Smiles
CC(=CC1=CC=C(C=C1)OC)C(=O)O
Zagreb
64
Chi 3 C
0.97728
Chi 3 P
4.38686
Chi V 0
8.15046
Chi V 1
4.18882
Chi V 2
2.90566
Kappa 1
12.0714
Kappa 2
5.77777
Kappa 3
3.96
Mol Log P
2.1831
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
53.88
Chi 3 Ch
0
Dipole X
-1.2812
Dipole Y
-2.09638
Dipole Z
-7e-05
Iac Mean
1.39935
In Ch Ikey
SVHHFLSABYBJTE-BQYQJAHWSA-N
Is Chiral
0
Suppress
0
Tcm Name
山奈
Admet Bbb
-0.17
Chi V 3 C
0.35424
Chi V 3 P
1.83631
Es Sum D O
10.533
Es Sum T N
0
E Adj Equ
134.857
E Adj Mag
186.117
Hba Count
2
Hbd Count
0
Iac Total
36.3832
Jurs Rasa
0.66479
Jurs Rncg
0.28857
Jurs Rncs
6.80231
Jurs Rpcg
0.67331
Jurs Rpcs
6.50493
Jurs Rpsa
0.3352
Jurs Sasa
372.756
Jurs Tasa
247.806
Jurs Tpsa
124.95
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
58.3904
Shadow Xz
36.8953
Shadow Yz
17.3299
Shadow Nu
3.86859
Tcm Name2
SHAN NAI
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/5451.mol2
Reference
1344
Chi V 3 Ch
0
Dipole Mag
2.45688
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
8.651
Es Sum Ss O
4.984
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.6297
Kappa 2 Am
4.69343
Kappa 3 Am
3.08901
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
7.206
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.612
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.612
Es Sum Dss C
-0.587
Es Sum S Ch3
3.152
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-204.171
Jurs Dpsa 3
48.1486
Jurs Fnsa 1
0.77386
Jurs Fnsa 2
-0.93685
Jurs Fnsa 3
-0.11304
Jurs Fpsa 1
0.22613
Jurs Fpsa 2
0.09593
Jurs Fpsa 3
0.01612
Jurs Pnsa 1
288.464
Jurs Pnsa 2
-349.215
Jurs Pnsa 3
-42.1361
Jurs Ppsa 1
84.2926
Jurs Ppsa 3
6.01249
Jurs Wnsa 1
107.527
Jurs Wnsa 2
-130.172
Jurs Wnsa 3
-15.7065
Jurs Wpsa 1
31.4206
Jurs Wpsa 3
2.24119
Num Pi Bonds
0
Tcm Name En
GaIanga ResurrectionI iIy
Admet Psa 2 D
47.046
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
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
3
Num H Donors
1
Admet Alog P98
2.357
Admet Ext Ppb
0.818797
Drug Likeness
0.746
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.46795
Shadow Xyfrac
0.67447
Shadow Xzfrac
0.82491
Shadow Yzfrac
0.77441
Strain Energy
16.75
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
192.079
Molecular Sasa
379.189
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.154
Shadow Ylength
6.58143
Shadow Zlength
3.40019
Admet Bbb Level
2
Isomeric Smiles
C/C(=C\C1=CC=C(C=C1)OC)/C(=O)O
Molecular Savol
334.11
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.4846
Admet Solubility
-2.494
Canonical Smiles
CC(=CC1=CC=C(C=C1)OC)C(=O)O
Herb Alias Names
40527-52-413048-80-12-Propenoic acid, 3-(4-methoxyphenyl)-2-methyl-, (2E)-(E)-3-(4-Methoxyphenyl)-2-methylacrylic acid(2E)-3-(4-METHOXYPHENYL)-2-METHYLPROP-2-ENOIC ACID3-(4-Methoxyphenyl)-2-methyl-2-propenoic acidNSC49128(E)-3-(4-methoxyphenyl)-2-methylprop-2-enoic acidSCHEMBL1237224SCHEMBL1237225
Minimized Energy
3.53
Molecular Weight
192.080
Molecular Volume
156.75
Molecular Weight
192.211
Num Macro Chains
0
Molecular Formula
C11H12O3
Molecular Formula
C11H12O3
Molecular Formula
C11H12O3
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
3
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.812
Admet Ext Hepatotoxic
-4.48035
Admet Unknown Alog P98
0
Molecular Surface Area
215.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.224
Admet Ext Ppb Applicability#Md
9.39751
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3916
Admet Ext Ppb Applicability#Mdpvalue
0.984229
Molecular Fractional Polar Surface Area
0.216
Admet Ext Hepatotoxic Applicability#Md
9.74395
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.063974
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.15099
Quantitative Estimate Of Drug Likeness（Qed）
0.746