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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2201
- Core Entity Id
- 5636
- Source Entity Count
- 1
- Preferred Name
- Smb
- Name En
- Pubchem Id
- 448893
- Smiles Canonical
- CCC(C)C(=O)O
- Molecular Formula
- C5H10O2
- Molecular Weight
- 102.1330
- Inchikey
- WLAMNBDJUVNPJU-BYPYZUCNSA-N
- Inchi
- InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
- Isomeric Smiles
- CCC(C)C(=O)O
- Cas Id
- 600-07-7
- Ob Score
- 55.4010
- Mol Logp
- 1.1171
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5670
- Polar Surface Area
- 37.2900
- Molecular Volume
- 97.4100
- Alogp
- 1.3810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methylbutanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Smb
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methylbutanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl-butanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methylbutanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methylbutanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methylbutanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Smb
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Smb
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Smb
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-methylbutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-methylbutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(+)-2-Methylbutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(+)-2-Methylbutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-methylbutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-methylbutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
116-53-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
116-53-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1730-91-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1730-91-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2-METHYLBUTYRIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-METHYLBUTYRIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methybutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methybutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbutyric acid, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbutyric acid, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
600-07-7
Role
alias
Source
HERB_v2
Preferred
No
Name
600-07-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2-methyl-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2-methyl-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:38655
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:38655
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1162482
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1162482
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carbomer 934
Role
alias
Source
HERB_v2
Preferred
No
Name
Carbomer 934
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-2-Methylbutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-2-Methylbutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethylmethylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethylmethylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylethylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylethylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl butyric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
杏子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XING ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Apricot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methylbutanoic Acid2-methyl-butanoic acid(2S)-2-methylbutanoic acid(S)-(+)-2-Methylbutyric acid(S)-2-methylbutanoic acid116-53-01730-91-22-METHYLBUTYRIC ACID2-Methybutyric acid2-Methylbutyric acid, (S)-600-07-7Butanoic acid, 2-methyl-Butanoic acid, 2-methyl-, (S)-CHEBI:38655CHEMBL1162482Carbomer 934DL-2-Methylbutyric acidEthylmethylacetic acidMethylethylacetic acid2-Methyl butyric acid杏子XING ZIApricot
Cross References
Trusted external identifiers retained for this final record.
Cas
600-07-7
Herb
HBIN006030HBIN006034HBIN044200
Npass
NPC151140NPC82107
Tcmid
141792440030090
Tcmsp
MOL005115MOL005244
Sym Map
SMIT00921SMIT07029SMIT20683
Tcm Id
8563
Pub Chem
4488938314
Tcmbank
TCMBANKIN060638TCMBANKIN054141
Drug Bank
DB03741
Etcm Ingredient
2-methyl-butanoic acid2-Methyl butyric acid
Itcmdb Generated
ITX-INGREDIENT-CFA24CE08160ITX-INGREDIENT-D0996CED9CDEITX-INGREDIENT-702D663D8E9AITX-INGREDIENT-CE65EFEB2A6B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
3.21242
Jy
3.38613
Bic
1
Cic
-0.00001
Phi
2.60051
Sic
1
Log D
-0.064
Sc 0
7
Sc 1
6
Sc 2
7
Type
Other ingredients
Alog P
1.381
Chi 0
5.8618
Chi 1
3.18073
Chi 2
2.62954
In Ch I
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
Mol Wt
102.133
Pmi X
19.04
Cas Id
600-07-7
Energy
4.06
Sc 3 C
2
Sc 3 P
6
Smiles
CCC(C)C(=O)O
Zagreb
26
Chi 3 C
0.56903
Chi 3 P
1.78202
Chi V 0
4.63991
Chi V 1
2.40911
Chi V 2
1.64753
Kappa 1
7
Kappa 2
3.06122
Kappa 3
2.66666
Mol Log P
1.1171
Sc 3 Ch
0
Version
v1v1,v2v2
Alog P Mr
26.446
Chi 3 Ch
0
Dipole X
0.08137
Dipole Y
0.64598
Dipole Z
0.17513
Iac Mean
1.33282
In Ch Ikey
WLAMNBDJUVNPJU-BYPYZUCNSA-NWLAMNBDJUVNPJU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
55.40155.4013056655.40130691.39491.39448711
Suppress
0
Tcm Name
杏子
Admet Bbb
-0.33
Chi V 3 C
0.25682
Chi V 3 P
1.03394
Es Sum D O
9.93
Es Sum T N
0
E Adj Equ
34.7068
E Adj Mag
53.303
Hba Count
1
Hbd Count
0
Iac Total
22.6579
Jurs Rasa
0.62837
Jurs Rncg
0.43628
Jurs Rncs
20.5681
Jurs Rpcg
0.86184
Jurs Rpcs
6.45288
Jurs Rpsa
0.37162
Jurs Sasa
247.917
Jurs Tasa
155.784
Jurs Tpsa
92.1328
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
31.6587
Shadow Xz
22.5848
Shadow Yz
19.5542
Shadow Nu
1.90934
Tcm Name2
XING ZI
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/5518.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.67423
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
8.181
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.62999
Kappa 2 Am
2.74563
Kappa 3 Am
2.34047
Num Hdonors
1
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
0
Es Sum Dss C
-0.706
Es Sum S Ch3
3.556
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-211.205
Jurs Dpsa 3
36.148
Jurs Fnsa 1
0.92595
Jurs Fnsa 2
-0.70367
Jurs Fnsa 3
-0.13609
Jurs Fpsa 1
0.07404
Jurs Fpsa 2
0.02242
Jurs Fpsa 3
0.00971
Jurs Pnsa 1
229.561
Jurs Pnsa 2
-174.452
Jurs Pnsa 3
-33.739
Jurs Ppsa 1
18.356
Jurs Ppsa 3
2.40902
Jurs Wnsa 1
56.9122
Jurs Wnsa 2
-43.2496
Jurs Wnsa 3
-8.36449
Jurs Wpsa 1
4.55076
Jurs Wpsa 3
0.59723
Num Pi Bonds
0
Tcm Name En
Apricot
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.717
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.181
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
1.381
Admet Ext Ppb
-2.17548
Drug Likeness
0.567
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
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
1.60897
Shadow Xyfrac
0.61161
Shadow Xzfrac
0.72649
Shadow Yzfrac
0.72128
Strain Energy
1.77
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
102.068
Molecular Sasa
268.184
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.7043
Shadow Ylength
6.71865
Shadow Zlength
4.03505
Admet Bbb Level
2
Isomeric Smiles
CCC(C)C(=O)OCC[C@H](C)C(=O)O
Molecular Savol
232.338
Molecule Weight
102.15186.33
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.37041
Admet Solubility
-0.963
Canonical Smiles
CCC(C)C(=O)O
Herb Alias Names
2-METHYLBUTYRIC ACID116-53-0DL-2-Methylbutyric acidButanoic acid, 2-methyl-Ethylmethylacetic acid600-07-7Methylethylacetic acid2-Methybutyric acidCarbomer 934
Minimized Energy
2.29
Molecular Weight
186.160
Molecular Volume
97.41
Molecular Weight
102.13
Num Macro Chains
0
Molecular Formula
C11H22O2
Molecular Formula
C5H10O2
Molecular Formula
C5H10O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.827
Admet Ext Hepatotoxic
-3.49134
Admet Unknown Alog P98
0
Molecular Surface Area
130.04
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.294
Admet Ext Ppb Applicability#Md
6.78342
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.52987
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.286
Admet Ext Hepatotoxic Applicability#Md
5.27343
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.575093
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.451