ITCMDBv1
IngredientID 29115

Parasorbic acid

C6H8O2

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29115
Core Entity Id
35549
Source Entity Count
1
Preferred Name
Parasorbic acid
Name En
Pubchem Id
441575
Smiles Canonical
CC1CC=CC(=O)O1
Molecular Formula
C6H8O2
Molecular Weight
112.1280
Inchikey
DYNKRGCMLGUEMN-YFKPBYRVSA-N
Inchi
InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1
Isomeric Smiles
C[C@H]1CC=CC(=O)O1
Cas Id
Ob Score
Mol Logp
0.8780
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.4350
Polar Surface Area
26.3000
Molecular Volume
96.0300
Alogp
1.0860

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Parasorbic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Parasorbic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Parasorbic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Parasorbic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
parasorbic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-(6S)-PARASORBIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Parasorbinsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Parasorbinsaeure [German]
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-methyl-2,3-dihydropyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-methyl-2,3-dihydropyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-methyl-2,3-dihydropyran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(+)-5,6-Dihydro-6-methyl-2H-pyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(+)-5,6-Dihydro-6-methyl-2H-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(+)-5,6-Dihydro-6-methyl-2H-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(s)-2-hexen-5-olide
Role
alias
Source
TCMBank
Preferred
No
Name
10048-32-5
Role
alias
Source
HERB_v2
Preferred
No
Name
10048-32-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
10048-32-5
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hexen-5,1-olide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hexen-5,1-olide
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hexen-5,1-olide
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hexenoic acid, 5-hydroxy-, delta-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Pyran-2-one, 5,6-dihydro-6-methyl-, (6S)-
Role
alias
Source
TCMBank
Preferred
No
Name
5-17-09-00130 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9BCD
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006278774
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0080685
Role
alias
Source
TCMBank
Preferred
No
Name
C08502
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7926
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7926
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7926
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2252704
Role
alias
Source
TCMBank
Preferred
No
Name
DCN48OUK3T
Role
alias
Source
TCMBank
Preferred
No
Name
DCN48OUK3T
Role
alias
Source
itcmdb_public
Preferred
No
Name
DCN48OUK3T
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexenollactone
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina paraskorbova
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina paraskorbova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
PARASORBICACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
PARASORBICACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Parascorbic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Parascorbic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Parascorbic acid
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2686203
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbic oil
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-DCN48OUK3T
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Hexenolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Hexenolactone
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Hexenolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
parasorbicacid
Role
alias
Source
TCMBank
Preferred
No
Name
生姜; 田山花球; 欧洲花楸; 天山花楸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG; TIAN SHAN HUA QIU; OU ZHOU HUA QIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger ; Tianshan Mountain Mountainash; European Mountainash; Tianshan Mountain Mountainash
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-(6S)-PARASORBIC ACID(+)-Parasorbinsaeure(+)-Parasorbinsaeure [German](2S)-2-methyl-2,3-dihydropyran-6-one(S)-(+)-5,6-Dihydro-6-methyl-2H-pyran-2-one(s)-2-hexen-5-olide10048-32-52-Hexen-5,1-olide2-Hexenoic acid, 5-hydroxy-, delta-lactone2H-Pyran-2-one, 5,6-dihydro-6-methyl-, (6S)-5-17-09-00130 (Beilstein Handbook Reference)AC1L9BCDAKOS006278774BRN 0080685C08502CHEBI:7926CHEMBL2252704DCN48OUK3THexenollactoneKyselina paraskorbovaKyselina paraskorbova [Czech]PARASORBICACIDParascorbic acidSCHEMBL2686203Sorbic oilUNII-DCN48OUK3Tgamma-Hexenolactone生姜; 田山花球; 欧洲花楸; 天山花楸SHENG JIANG; TIAN SHAN HUA QIU; OU ZHOU HUA QIUFresh Common Ginger ; Tianshan Mountain Mountainash; European Mountainash; Tianshan Mountain Mountainash

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN038847
Npass
NPC275316
Tcmid
1664525373
Sym Map
SMIT18845
Pub Chem
441575
Tcmbank
TCMBANKIN025334TCMBANKIN056881
Etcm Ingredient
Parasorbic acid
Itcmdb Generated
ITX-INGREDIENT-7AA12287CF2FITX-INGREDIENT-BE72ACA0529C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3
Jx
2.42336
Jy
2.58258
Bic
0.90309
Cic
0
Phi
1.43989
Sic
1
Log D
1.086
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
1.086
Chi 0
5.98312
Chi 1
3.78769
Chi 2
3.37694
In Ch I
InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1
Mol Wt
112.128
Pmi X
20.1717
Energy
8.13
Sc 3 C
2
Sc 3 P
10
Smiles
CC1CC=CC(=O)O1
Zagreb
36
Chi 3 C
0.57735
Chi 3 P
2.19858
Chi V 0
4.75565
Chi V 1
2.6598
Chi V 2
1.88557
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.79999
Mol Log P
0.8779999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
30.495
Chi 3 Ch
0
Dipole X
0.35382
Dipole Y
-0.6801
Dipole Z
-0.3798
Iac Mean
1.40563
In Ch Ikey
DYNKRGCMLGUEMN-YFKPBYRVSA-N
Is Chiral
0
Suppress
0
Tcm Name
生姜; 田山花球; 欧洲花楸; 天山花楸
Admet Bbb
-0.233
Chi V 3 C
0.21477
Chi V 3 P
1.03928
Es Sum D O
10.364
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
2
Hbd Count
0
Iac Total
22.4902
Jurs Rasa
0.69484
Jurs Rncg
0.44694
Jurs Rncs
7.37483
Jurs Rpcg
0.7921
Jurs Rpcs
7.26997
Jurs Rpsa
0.30515
Jurs Sasa
254.79
Jurs Tasa
177.039
Jurs Tpsa
77.7515
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
33.0082
Shadow Xz
22.9192
Shadow Yz
18.3402
Shadow Nu
1.94504
Tcm Name2
SHENG JIANG; TIAN SHAN HUA QIU; OU ZHOU HUA QIU
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/6632.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
0.85555
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
4.76
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.50568
Kappa 2 Am
2.09222
Kappa 3 Am
1.43532
Num Hdonors
0
Num Chains
2
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
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
3.288
Es Sum Dss C
-0.219
Es Sum S Ch3
1.876
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-146.103
Jurs Dpsa 3
27.7704
Jurs Fnsa 1
0.78671
Jurs Fnsa 2
-0.54429
Jurs Fnsa 3
-0.09433
Jurs Fpsa 1
0.21328
Jurs Fpsa 2
0.0768
Jurs Fpsa 3
0.01466
Jurs Pnsa 1
200.447
Jurs Pnsa 2
-138.677
Jurs Pnsa 3
-24.0335
Jurs Ppsa 1
54.3434
Jurs Ppsa 3
3.73684
Jurs Wnsa 1
51.0719
Jurs Wnsa 2
-35.3337
Jurs Wnsa 3
-6.12351
Jurs Wpsa 1
13.8462
Jurs Wpsa 3
0.95211
Num Pi Bonds
0
Tcm Name En
Fresh Common Ginger ; Tianshan Mountain Mountainash; European Mountainash; Tianshan Mountain Mountainash
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
0.852
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.076
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
1.087
Admet Ext Ppb
-4.45867
Drug Likeness
0.435
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
1
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
8
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.28841
Shadow Xyfrac
0.66093
Shadow Xzfrac
0.71666
Shadow Yzfrac
0.71428
Strain Energy
5.55
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
112.052
Molecular Sasa
274.167
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.88688
Shadow Ylength
6.3322
Shadow Zlength
4.05486
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1CC=CC(=O)O1
Molecular Savol
240.982
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.36583
Admet Solubility
-1.635
Canonical Smiles
CC1CC=CC(=O)O1
Herb Alias Names
PARASORBICACID10048-32-5Parascorbic acidgamma-Hexenolactone2-Hexen-5,1-olide(2S)-2-methyl-2,3-dihydropyran-6-oneDCN48OUK3TCHEBI:7926(S)-(+)-5,6-Dihydro-6-methyl-2H-pyran-2-one
Minimized Energy
2.58
Molecular Weight
112.050
Molecular Volume
96.03
Molecular Weight
112.13 g/mol
Num Macro Chains
0
Molecular Formula
C6H8O2
Molecular Formula
C6H8O2
Molecular Formula
C6H8O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.916
Admet Ext Hepatotoxic
-4.71837
Admet Unknown Alog P98
0
Molecular Surface Area
122.27
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
0.18
Admet Ext Ppb Applicability#Md
10.33
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3909
Admet Ext Ppb Applicability#Mdpvalue
0.804636
Molecular Fractional Polar Surface Area
0.215
Admet Ext Hepatotoxic Applicability#Md
8.47786
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.064048
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.714799
Quantitative Estimate Of Drug Likeness（Qed）
0.343