SCS-C006587
4-hydroxy-6-((2R)-2-hydroxy-3-methylpentyl)-3,5-dimethylpyran-2-one
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: 2-pyrone derivatives
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus austwickii SCSIO 41227
(NA)
Original source name: Aspergillus austwickii SCSIO41227 | Aspergillus austwickii
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus austwickii
South China Sea
DOI:
10.3390/md21110567
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
240.3 Da
Threshold ≤ 500
ALogP
1.91
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H20O4
Molecular Weight:
240.2990 Da
SMILES:
CCC(C)[C@H](O)Cc1oc(=O)c(C)c(O)c1C
InChIKey:
JWWCCRBFCJVNBS-OMNKOJBGSA-N
InChI:
InChI=1S/C13H20O4/c1-5-7(2)10(14)6-11-8(3)12(15)9(4)13(16)17-11/h7,10,14-15H,5-6H2,1-4H3/t7?,10-/m1/s1
Calculated Properties
ALogP:
1.912 lipophilicity
TPSA:
70.67 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.6154 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006587
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
2-pyrone derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.