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Herb: 3Ingredient: 1Target: 7Links: 10
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29254
- Core Entity Id
- 35703
- Source Entity Count
- 1
- Preferred Name
- Pear oil
- Name En
- Pubchem Id
- 12348
- Smiles Canonical
- CCCCCOC(=O)C
- Molecular Formula
- C7H14O2
- Molecular Weight
- 130.1870
- Inchikey
- PGMYKACGEOXYJE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
- Isomeric Smiles
- CCCCCOC(=O)C
- Cas Id
- 628-63-7
- Ob Score
- 39.6640
- Mol Logp
- 1.7397
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4280
- Polar Surface Area
- 26.3000
- Molecular Volume
- 124.5000
- Alogp
- 1.8050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pear Oil
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pear oil
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pear oil
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pear oil
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Pentyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Pentyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
628-63-7
Role
alias
Source
HERB_v2
Preferred
No
Name
628-63-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, pentyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, pentyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Amyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amyl acetic ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amyl acetic ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Birnenoel
Role
alias
Source
itcmdb_public
Preferred
No
Name
Birnenoel
Role
alias
Source
HERB_v2
Preferred
No
Name
N-PENTYL ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
N-PENTYL ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Amyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Amyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Pentyl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Pentyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
酒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Pentyl acetate628-63-7Acetic acid, pentyl esterAmyl acetateAmyl acetic esterBirnenoelN-PENTYL ACETATEPentyl acetaten-Amyl acetaten-Pentyl ethanoate酒JIUWine
Cross References
Trusted external identifiers retained for this final record.
Cas
628-63-7
Herb
HBIN039021HBIN015939
Npass
NPC248233
Tcmid
1103
Tcmsp
MOL010703
Sym Map
SMIT11709
Pub Chem
12348
Tcmbank
TCMBANKIN061199TCMBANKIN053399
Etcm Ingredient
Pear oil
Itcmdb Generated
ITX-INGREDIENT-22A735F9877AITX-INGREDIENT-4EEC22D97132
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.6416
Jx
2.69046
Jy
2.874
Bic
0.83333
Cic
0.52832
Phi
5.52421
Sic
0.83333
Log D
1.805
Sc 0
9
Sc 1
8
Sc 2
8
Type
Other ingredients
Alog P
1.805
Chi 0
7.11288
Chi 1
4.27005
Chi 2
3.24318
In Ch I
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
Mol Wt
130.187
Pmi X
8.71396
Cas Id
628-63-7
Energy
1.42
Sc 3 C
1
Sc 3 P
6
Smiles
CCCCCOC(=O)C
Zagreb
32
Chi 3 C
0.40824
Chi 3 P
1.63502
Chi V 0
6.14492
Chi V 1
3.40403
Chi V 2
2.04715
Kappa 1
9
Kappa 2
6.125
Kappa 3
8
Mol Log P
1.7397
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
35.887
Chi 3 Ch
0
Dipole X
3.81756
Dipole Y
0.12436
Dipole Z
0.00054
Iac Mean
1.26467
In Ch Ikey
PGMYKACGEOXYJE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
39.66439.66431879
Suppress
0
Tcm Name
酒
Admet Bbb
-0.011
Chi V 3 C
0.08333
Chi V 3 P
1.05321
Es Sum D O
10.184
Es Sum T N
0
E Adj Equ
51.9218
E Adj Mag
64
Hba Count
2
Hbd Count
0
Iac Total
29.0875
Jurs Rasa
0.78511
Jurs Rncg
0.40285
Jurs Rncs
7.338
Jurs Rpcg
0.76668
Jurs Rpcs
6.66628
Jurs Rpsa
0.21488
Jurs Sasa
314.707
Jurs Tasa
247.081
Jurs Tpsa
67.6253
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
42.6566
Shadow Xz
33.7728
Shadow Yz
12.9903
Shadow Nu
3.54782
Tcm Name2
JIU
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/395.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.81959
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
4.704
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.63
Kappa 2 Am
5.76106
Kappa 3 Am
7.63
Num Hdonors
0
Num Chains
2
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
-0.175
Es Sum S Ch3
3.555
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-117.138
Jurs Dpsa 3
30.1397
Jurs Fnsa 1
0.6861
Jurs Fnsa 2
-0.53855
Jurs Fnsa 3
-0.08002
Jurs Fpsa 1
0.31389
Jurs Fpsa 2
0.10548
Jurs Fpsa 3
0.01575
Jurs Pnsa 1
215.922
Jurs Pnsa 2
-169.484
Jurs Pnsa 3
-25.1819
Jurs Ppsa 1
98.7842
Jurs Ppsa 3
4.95787
Jurs Wnsa 1
67.9522
Jurs Wnsa 2
-53.3379
Jurs Wnsa 3
-7.9249
Jurs Wpsa 1
31.088
Jurs Wpsa 3
1.56027
Num Pi Bonds
0
Tcm Name En
Wine
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
3.896
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
1.805
Admet Ext Ppb
-4.96359
Drug Likeness
0.428
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.9992
Shadow Xyfrac
0.68032
Shadow Xzfrac
0.82331
Shadow Yzfrac
0.73504
Strain Energy
2.02
Es Count Ss Ch2
4
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
130.099
Molecular Sasa
329.207
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0637
Shadow Ylength
5.1974
Shadow Zlength
3.40031
Admet Bbb Level
2
Isomeric Smiles
CCCCCOC(=O)C
Molecular Savol
282.998
Molecule Weight
130.21
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.85932
Admet Solubility
-1.672
Canonical Smiles
CCCCCOC(=O)C
Herb Alias Names
Amyl acetatePentyl acetate628-63-7n-Amyl acetateN-PENTYL ACETATEAcetic acid, pentyl esterAmyl acetic ester1-Pentyl acetaten-Pentyl ethanoateBirnenoel
Minimized Energy
-0.6
Molecular Weight
130.100
Molecular Volume
124.5
Molecular Weight
130.18 g/mol
Num Macro Chains
0
Molecular Formula
C7H14O2
Molecular Formula
C7H14O2
Molecular Formula
C7H14O2
Num Rotatable Bonds
4
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
5
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.743
Admet Ext Hepatotoxic
-10.5894
Admet Unknown Alog P98
0
Molecular Surface Area
169.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.15
Admet Ext Ppb Applicability#Md
9.3132
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7247
Admet Ext Ppb Applicability#Mdpvalue
0.9884
Molecular Fractional Polar Surface Area
0.155
Admet Ext Hepatotoxic Applicability#Md
5.71645
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.036414
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999998
Quantitative Estimate Of Drug Likeness（Qed）
0.428