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Herb: 4Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12241
- Core Entity Id
- 16774
- Source Entity Count
- 1
- Preferred Name
- Benzyl isovalerate
- Name En
- Pubchem Id
- 7651
- Smiles Canonical
- CC(C)CC(=O)OCC1=CC=CC=C1
- Molecular Formula
- C12H16O2
- Molecular Weight
- 192.2580
- Inchikey
- HVJKZICIMIWFCP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
- Isomeric Smiles
- CC(C)CC(=O)OCC1=CC=CC=C1
- Cas Id
- 103-38-8
- Ob Score
- 58.4386
- Mol Logp
- 2.7759
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6860
- Polar Surface Area
- 26.3000
- Molecular Volume
- 172.1800
- Alogp
- 2.9790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl Isovalerate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzyl Isovalerate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzyl isovalerate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl isovalerate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzyl isovalerate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzyl isovalerate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
103-38-8
Role
alias
Source
HERB_v2
Preferred
No
Name
103-38-8
Role
alias
Source
TCMBank
Preferred
No
Name
103-38-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methylbutanoic acid phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylbutyric acid benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-02953
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2503435
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl 3-methyl butyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl 3-methyl butyrate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl 3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl 3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl 3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 3-methylbutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl isopentanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl isopentanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl isopentanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl isovalerate (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl isovalerianate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl isovalerianate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl isovalerianate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 3-methyl-, phenylethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 3-methyl-, phenylmethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 3-methyl-, phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 3-methyl-, phenylmethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 203-106-7
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2152
Role
alias
Source
TCMBank
Preferred
No
Name
ISOVALERIC ACID, BENZYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
ISOVALERIC ACID, BENZYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopentanoic acid, phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Isopropyl acetic acid, benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Isovaleric acid, benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
NSC46124
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylmethyl 3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylmethyl 3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylmethyl 3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5407469
Role
alias
Source
TCMBank
Preferred
No
Name
W215201_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1Y1&1VO1R
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01677791
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
103-38-83-methylbutanoic acid phenylmethyl ester3-methylbutyric acid benzyl esterAI3-02953BRN 2503435Benzyl 3-methyl butyrateBenzyl 3-methylbutanoateBenzyl 3-methylbutyrateBenzyl isopentanoateBenzyl isovalerate (natural)Benzyl isovalerianateButanoic acid, 3-methyl-, phenylethyl esterButanoic acid, 3-methyl-, phenylmethyl esterEINECS 203-106-7FEMA No. 2152ISOVALERIC ACID, BENZYL ESTERIsopentanoic acid, phenylmethyl esterIsopropyl acetic acid, benzyl esterNSC46124Phenylmethyl 3-methylbutanoateST5407469W215201_ALDRICHWLN: 1Y1&1VO1RZINC01677791
Cross References
Trusted external identifiers retained for this final record.
Cas
103-38-8
Herb
HBIN017875
Npass
NPC220893
Tcmsp
MOL003951
Sym Map
SMIT05950
Pub Chem
7651
Tcmbank
TCMBANKIN049954
Etcm Ingredient
Benzyl isovalerate
Itcmdb Generated
ITX-INGREDIENT-191B451B8696
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.03914
Jx
2.23742
Jy
2.33096
Bic
0.72882
Cic
0.7682
Phi
4.33435
Sic
0.79823
Log D
2.979
Sc 0
14
Sc 1
14
Sc 2
17
Type
Other ingredients
Alog P
2.979
Chi 0
10.3889
Chi 1
6.68154
Chi 2
5.8161
In Ch I
InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
Mol Wt
192.258
Pmi X
26.3558
Cas Id
103-38-8
Energy
14.64
Sc 3 C
3
Sc 3 P
17
Smiles
CC(C)CC(=O)OCC1=CC=CC=C1
Zagreb
62
37 Flag
37
Chi 3 C
0.90104
Chi 3 P
3.66623
Chi V 0
8.69481
Chi V 1
4.87766
Chi V 2
3.74425
C Count
12
Kappa 1
12.0714
Kappa 2
6.4775
Kappa 3
5.48096
Mol Log P
2.775900000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
55.801
Chi 3 Ch
0
Dipole X
2.71873
Dipole Y
-0.78537
Dipole Z
0.12286
Iac Mean
1.2729
In Ch Ikey
HVJKZICIMIWFCP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
58.43862658.438626558.439
Suppress
0
Admet Bbb
0.352
Chi V 3 C
0.58502
Chi V 3 P
1.81756
Es Sum D O
11.204
Es Sum T N
0
E Adj Equ
130.454
E Adj Mag
172.974
Hba Count
2
Hbd Count
0
Iac Total
38.1872
Jurs Rasa
0.87856
Jurs Rncg
0.29322
Jurs Rncs
3.456
Jurs Rpcg
0.68998
Jurs Rpcs
5.16609
Jurs Rpsa
0.12143
Jurs Sasa
384.598
Jurs Tasa
337.895
Jurs Tpsa
46.7028
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
58.6721
Shadow Xz
41.7729
Shadow Yz
19.5424
Shadow Nu
2.95038
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/benzyl isovalerate.mol2
Chi V 3 Ch
0
Dipole Mag
2.83255
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
5.099
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9278
Kappa 2 Am
5.55289
Kappa 3 Am
4.61569
Num Hdonors
0
Num Chains
3
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
9.71
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.032
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.122
Es Sum S Ch3
4.007
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-274.945
Jurs Dpsa 3
32.8521
Jurs Fnsa 1
0.85744
Jurs Fnsa 2
-0.90989
Jurs Fnsa 3
-0.07342
Jurs Fpsa 1
0.14255
Jurs Fpsa 2
0.054
Jurs Fpsa 3
0.012
Jurs Pnsa 1
329.772
Jurs Pnsa 2
-349.942
Jurs Pnsa 3
-28.2359
Jurs Ppsa 1
54.8264
Jurs Ppsa 3
4.61618
Jurs Wnsa 1
126.829
Jurs Wnsa 2
-134.587
Jurs Wnsa 3
-10.8595
Jurs Wpsa 1
21.0861
Jurs Wpsa 3
1.77537
Num Pi Bonds
0
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
0.874
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.359
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
2.979
Admet Ext Ppb
0.664898
Drug Likeness
0.686
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.93229
Shadow Xyfrac
0.7193
Shadow Xzfrac
0.69824
Shadow Yzfrac
0.70687
Strain Energy
15.53
Es Count Ss Ch2
2
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
192.115
Molecular Sasa
398.638
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2856
Shadow Ylength
6.13952
Shadow Zlength
4.50301
Admet Bbb Level
1
Isomeric Smiles
CC(C)CC(=O)OCC1=CC=CC=C1
Molecular Savol
346.791
Molecule Weight
192.28
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.23712
Admet Solubility
-3.251
Canonical Smiles
CC(C)CC(=O)OCC1=CC=CC=C1
Herb Alias Names
Benzyl 3-methylbutanoate103-38-8Benzyl isopentanoateButanoic acid, 3-methyl-, phenylmethyl esterBenzyl 3-methylbutyrateBenzyl isovalerianateBenzyl 3-methyl butyrateISOVALERIC ACID, BENZYL ESTERPhenylmethyl 3-methylbutanoate
Minimized Energy
-0.89
Molecular Weight
192.120
Molecular Volume
172.18
Molecular Weight
192.25
Num Macro Chains
0
Molecular Formula
C12H16O2
Molecular Formula
C12H16O2
Molecular Formula
C12H16O2
Num Rotatable Bonds
4
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
5
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.043
Admet Ext Hepatotoxic
-12.8838
Admet Unknown Alog P98
0
Molecular Surface Area
223.1
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
0.124
Admet Ext Ppb Applicability#Md
8.40633
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4356
Admet Ext Ppb Applicability#Mdpvalue
0.999839
Molecular Fractional Polar Surface Area
0.117
Admet Ext Hepatotoxic Applicability#Md
7.50346
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009546
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.970875
Quantitative Estimate Of Drug Likeness（Qed）
0.686