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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10046
- Core Entity Id
- 14333
- Source Entity Count
- 1
- Preferred Name
- Aleprestic acid
- Name En
- Pubchem Id
- 5282852
- Smiles Canonical
- C1CC(C=C1)CCCCC(=O)O
- Molecular Formula
- C10H16O2
- Molecular Weight
- 168.2360
- Inchikey
- LKYXRLKMAYFZDK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16O2/c11-10(12)8-4-3-7-9-5-1-2-6-9/h1,5,9H,2-4,6-8H2,(H,11,12)
- Isomeric Smiles
- C1CC(C=C1)CCCCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5976
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5060
- Polar Surface Area
- 37.2900
- Molecular Volume
- 150.9100
- Alogp
- 2.6350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aleprestic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aleprestic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aleprestic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aleprestic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
aleprestic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-cyclopentene-1-pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-cyclopentene-1-pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(2-cyclopenten-1-yl)pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(2-cyclopenten-1-yl)pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(2-cyclopentenyl)-pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(2-cyclopentenyl)-pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(cyclopent-2-enyl)pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(cyclopent-2-enyl)pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-cyclopent-2-en-1-ylpentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-cyclopent-2-en-1-ylpentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:195828
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:195828
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA01030188
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA01030188
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q54366274
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q54366274
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17540730
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17540730
Role
alias
Source
itcmdb_public
Preferred
No
Name
alepresticacid
Role
alias
Source
TCMBank
Preferred
No
Name
大风子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA FENG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ChauImoogratree Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-cyclopentene-1-pentanoic acid5-(2-cyclopenten-1-yl)pentanoic acid5-(2-cyclopentenyl)-pentanoic acid5-(cyclopent-2-enyl)pentanoic acid5-cyclopent-2-en-1-ylpentanoic acidCHEBI:195828LMFA01030188Q54366274SCHEMBL17540730alepresticacid大风子DA FENG ZIChauImoogratree Seed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015111
Npass
NPC44893
Tcmid
30466883
Sym Map
SMIT22239
Tcm Id
214647045
Pub Chem
5282852
Tcmbank
TCMBANKIN029359TCMBANKIN051141
Etcm Ingredient
Aleprestic acid
Itcmdb Generated
ITX-INGREDIENT-1CAFD0BCAAC1ITX-INGREDIENT-5AD7CB421B1DITX-INGREDIENT-87BE3F866972
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02205
Jx
1.91583
Jy
1.95847
Bic
0.79374
Cic
0.5629
Phi
4.01431
Sic
0.84298
Log D
1.175
Sc 0
12
Sc 1
12
Sc 2
14
Type
Other ingredients
Alog P
2.635
Chi 0
8.81155
Chi 1
5.78769
Chi 2
4.82878
In Ch I
InChI=1S/C10H16O2/c11-10(12)8-4-3-7-9-5-1-2-6-9/h1,5,9H,2-4,6-8H2,(H,11,12)
Mol Wt
168.236
Pmi X
16.5454
Energy
14.14
Sc 3 C
2
Sc 3 P
14
Smiles
C1CC(C=C1)CCCCC(=O)O
Zagreb
52
Chi 3 C
0.61237
Chi 3 P
3.11859
Chi V 0
7.33015
Chi V 1
4.67269
Chi V 2
3.4051
Kappa 1
10.0833
Kappa 2
5.61224
Kappa 3
4.59183
Mol Log P
2.5976
Sc 3 Ch
0
Version
v2
Alog P Mr
48.739
Chi 3 Ch
0
Dipole X
-2.29882
Dipole Y
3.66929
Dipole Z
0.2818
Iac Mean
1.2638
In Ch Ikey
LKYXRLKMAYFZDK-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
大风子
Admet Bbb
0.057
Chi V 3 C
0.23121
Chi V 3 P
2.32792
Es Sum D O
10.181
Es Sum T N
0
E Adj Equ
102.337
E Adj Mag
134.606
Hba Count
1
Hbd Count
0
Iac Total
35.3867
Jurs Rasa
0.70092
Jurs Rncg
0.32643
Jurs Rncs
17.628
Jurs Rpcg
0.88513
Jurs Rpcs
8.12375
Jurs Rpsa
0.29907
Jurs Sasa
355.266
Jurs Tasa
249.014
Jurs Tpsa
106.252
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
51.3672
Shadow Xz
40.6915
Shadow Yz
16.6742
Shadow Nu
3.09718
Tcm Name2
DA FENG ZI
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/277.mol2
Reference
1
Chi V 3 Ch
0
Dipole Mag
4.33908
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
8.391
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.45795
Kappa 2 Am
5.09325
Kappa 3 Am
4.11094
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
4.488
Es Sum Dss C
-0.67
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-277.978
Jurs Dpsa 3
44.8231
Jurs Fnsa 1
0.89122
Jurs Fnsa 2
-0.90576
Jurs Fnsa 3
-0.11672
Jurs Fpsa 1
0.10877
Jurs Fpsa 2
0.03172
Jurs Fpsa 3
0.00944
Jurs Pnsa 1
316.622
Jurs Pnsa 2
-321.785
Jurs Pnsa 3
-41.4665
Jurs Ppsa 1
38.6442
Jurs Ppsa 3
3.35663
Jurs Wnsa 1
112.485
Jurs Wnsa 2
-114.319
Jurs Wnsa 3
-14.7316
Jurs Wpsa 1
13.729
Jurs Wpsa 3
1.19249
Num Pi Bonds
0
Tcm Name En
ChauImoogratree Seed
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
5.872
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.734
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
2.635
Admet Ext Ppb
1.32499
Drug Likeness
0.506
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
2
Es Count Dss C
1
Es Count S Ch3
0
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
16
Num Ring Bonds
5
Organic Count
12
Rad Of Gyration
2.8306
Shadow Xyfrac
0.70557
Shadow Xzfrac
0.74578
Shadow Yzfrac
0.70935
Strain Energy
2.83
Es Count Ss Ch2
6
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
168.115
Molecular Sasa
371.516
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9995
Shadow Ylength
5.60037
Shadow Zlength
4.19721
Admet Bbb Level
1
Isomeric Smiles
C1CC(C=C1)CCCCC(=O)O
Molecular Savol
321.855
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.29012
Admet Solubility
-2.25
Canonical Smiles
C1CC(C=C1)CCCCC(=O)O
Herb Alias Names
2-cyclopentene-1-pentanoic acid5-(2-cyclopentenyl)-pentanoic acid5-(cyclopent-2-enyl)pentanoic acid5-cyclopent-2-en-1-ylpentanoic acid5-(2-cyclopenten-1-yl)pentanoic acidSCHEMBL17540730CHEBI:195828LMFA01030188Q54366274
Minimized Energy
11.31
Molecular Weight
168.120
Molecular Volume
150.91
Molecular Weight
168.23 g/mol
Num Macro Chains
0
Molecular Formula
C10H16O2
Molecular Formula
C10H16O2
Molecular Formula
C10H16O2
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.816
Admet Ext Hepatotoxic
-12.4223
Admet Unknown Alog P98
0
Molecular Surface Area
187.02
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.212
Admet Ext Ppb Applicability#Md
7.74999
Fda Maximum Daily Dose (Fdamdd)
0.093
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5595
Admet Ext Ppb Applicability#Mdpvalue
0.999998
Molecular Fractional Polar Surface Area
0.199
Admet Ext Hepatotoxic Applicability#Md
6.95456
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.048429
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.996354
Quantitative Estimate Of Drug Likeness（Qed）
0.506