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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18676
- Core Entity Id
- 23936
- Source Entity Count
- 1
- Preferred Name
- Ethyl-2-methylbut-2-enoate
- Name En
- Pubchem Id
- 5281163
- Smiles Canonical
- C/C=C(\C)C(=O)OCC
- Molecular Formula
- C7H12O2
- Molecular Weight
- 128.1710
- Inchikey
- OAPHLAAOJMTMLY-GQCTYLIASA-N
- Inchi
- InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
- Isomeric Smiles
- CCOC(=O)/C(=C/C)/C
- Cas Id
- Ob Score
- Mol Logp
- 1.5157
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4160
- Polar Surface Area
- 26.3000
- Molecular Volume
- 119.0200
- Alogp
- 1.9160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl-2-Methylbut-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl-2-methylbut-2-enoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethyl-2-methylbut-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl-2-methylbut-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethyl-2-methylbut-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
榲桲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEN PO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Quince
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5837-78-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5837-78-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl (E)-2-methylcrotonate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl (E)-2-methylcrotonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 2-methylcrotonate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 2-methylcrotonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl alpha-methylcrotonate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl alpha-methylcrotonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl tiglate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl tiglate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl trans-2-methyl-2-butenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl trans-2-methyl-2-butenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl trans-2-methylcrotonate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl trans-2-methylcrotonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 2460
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2460
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tiglic acid, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Tiglic acid, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl Tiglate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
榲桲WEN POCommon Quince5837-78-5Ethyl (E)-2-methylcrotonateEthyl 2-methylcrotonateEthyl alpha-methylcrotonateEthyl tiglateEthyl trans-2-methyl-2-butenoateEthyl trans-2-methylcrotonateFEMA No. 2460Tiglic acid, ethyl esterethyl (E)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025854HBIN025990
Npass
NPC114633
Tcmid
331867462
Sym Map
SMIT23872SMIT23870
Pub Chem
5281163
Tcmbank
TCMBANKIN055933TCMBANKIN061247
Etcm Ingredient
Ethyl-2-methylbut-2-enoate
Itcmdb Generated
ITX-INGREDIENT-AA44304D07F9ITX-INGREDIENT-ABF81BDC565BITX-INGREDIENT-F98D0826E122ITX-INGREDIENT-29815B69323C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.16992
Jx
3.56078
Jy
3.80178
Bic
0.95424
Cic
0
Phi
3.96988
Sic
1
Log D
1.916
Sc 0
9
Sc 1
8
Sc 2
9
Type
Other ingredients
Alog P
1.916
Chi 0
7.27602
Chi 1
4.21874
Chi 2
3.15149
In Ch I
InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
Mol Wt
128.171
Pmi X
15.5959
Energy
1.2
Sc 3 C
2
Sc 3 P
9
Smiles
C([H])([H])([H])\C([H])=C(\C(=O)OC([H])([H])C([H])([H])[H])/C([H])([H])[H]
Zagreb
34
Chi 3 C
0.4714
Chi 3 P
2.35937
Chi V 0
6.10095
Chi V 1
3.02005
Chi V 2
1.69215
Kappa 1
9
Kappa 2
4.8395
Kappa 3
3.55555
Mol Log P
1.5157
Sc 3 Ch
0
Version
v2
Alog P Mr
36.839
Chi 3 Ch
0
Dipole X
0.22162
Dipole Y
0.23598
Dipole Z
0.00007
Iac Mean
1.31274
In Ch Ikey
OAPHLAAOJMTMLY-GQCTYLIASA-N
Is Chiral
0
Suppress
0
Tcm Name
榲桲
Admet Bbb
0.023
Chi V 3 C
0.186
Chi V 3 P
1.03041
Es Sum D O
10.683
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
2
Hbd Count
0
Iac Total
27.5676
Jurs Rasa
0.81548
Jurs Rncg
0.4042
Jurs Rncs
4.67735
Jurs Rpcg
0.80214
Jurs Rpcs
6.97458
Jurs Rpsa
0.18451
Jurs Sasa
299.138
Jurs Tasa
243.941
Jurs Tpsa
55.1964
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
41.8114
Shadow Xz
29.9403
Shadow Yz
17.1926
Shadow Nu
3.16244
Tcm Name2
WEN PO
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/2944.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.32373
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
4.687
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.36999
Kappa 2 Am
4.26869
Kappa 3 Am
3.03364
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.734
Es Sum Dss C
0.441
Es Sum S Ch3
5.338
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-215.57
Jurs Dpsa 3
26.3882
Jurs Fnsa 1
0.86031
Jurs Fnsa 2
-0.66553
Jurs Fnsa 3
-0.07458
Jurs Fpsa 1
0.13968
Jurs Fpsa 2
0.05013
Jurs Fpsa 3
0.01364
Jurs Pnsa 1
257.354
Jurs Pnsa 2
-199.083
Jurs Pnsa 3
-22.3069
Jurs Ppsa 1
41.784
Jurs Ppsa 3
4.08122
Jurs Wnsa 1
76.9843
Jurs Wnsa 2
-59.5532
Jurs Wnsa 3
-6.67285
Jurs Wpsa 1
12.4992
Jurs Wpsa 3
1.22084
Num Pi Bonds
0
Tcm Name En
Common Quince
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.448
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
2
Num H Donors
0
Admet Alog P98
1.916
Admet Ext Ppb
-0.689992
Drug Likeness
0.416
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
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
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.96971
Shadow Xyfrac
0.59034
Shadow Xzfrac
0.81893
Shadow Yzfrac
0.76767
Strain Energy
2.03
Es Count Ss Ch2
1
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
128.084
Molecular Sasa
315.211
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7527
Shadow Ylength
6.58672
Shadow Zlength
3.40011
Admet Bbb Level
1
Isomeric Smiles
CCOC(=O)/C(=C/C)/C
Molecular Savol
273.234
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.35118
Admet Solubility
-2.011
Canonical Smiles
CCOC(=O)C(=CC)C
Herb Alias Names
Ethyl tiglate5837-78-5Tiglic acid, ethyl esterEthyl 2-methylcrotonateEthyl trans-2-methyl-2-butenoateethyl (E)-2-methylbut-2-enoateEthyl alpha-methylcrotonateEthyl (E)-2-methylcrotonateEthyl trans-2-methylcrotonateFEMA No. 2460
Minimized Energy
-0.83
Molecular Weight
128.080
Molecular Volume
119.02
Molecular Weight
128.169
Num Macro Chains
0
Molecular Formula
C7H12O2
Molecular Formula
C7H12O2
Molecular Formula
C7H12O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.381
Admet Ext Hepatotoxic
-5.33044
Admet Unknown Alog P98
0
Molecular Surface Area
168.75
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
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.157
Admet Ext Ppb Applicability#Md
10.3511
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4997
Admet Ext Ppb Applicability#Mdpvalue
0.796664
Molecular Fractional Polar Surface Area
0.155
Admet Ext Hepatotoxic Applicability#Md
7.88406
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000091
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.913865
Quantitative Estimate Of Drug Likeness（Qed）
0.416