SCS-C002651
1-(5-(1,2-dihydroxy-propyl)-furan-2-yl)-pentan-1-one
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Furans
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
Coriolopsis sp.
(NA)
Kingdom
Fungi
Phylum
Basidiomycota
Class
Agaricomycetes
Order
Polyporales
Family
Polyporaceae
Genus
Coriolopsis
Species
NA
Dongzhaigang
DOI:
10.3390/molecules22020261
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
224.3 Da
Threshold ≤ 500
ALogP
1.75
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H16O4
Molecular Weight:
224.2560 Da
SMILES:
CCC(=O)CCc1ccc(C(=O)C(C)O)o1
InChIKey:
SHVLDFMVBSKNIK-UHFFFAOYSA-N
InChI:
InChI=1S/C12H16O4/c1-3-9(14)4-5-10-6-7-11(16-10)12(15)8(2)13/h6-8,13H,3-5H2,1-2H3
Calculated Properties
ALogP:
1.755 lipophilicity
TPSA:
67.51 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002651
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Furans
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.