SCS-C004566
(3-hydroxyphenyl) 2-(4-oxo-2,3-dihydropyran-5-yl)acetate
Pathway: Polyketides
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
South China Sea
DOI:
10.1080/10286020903442020
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
248.2 Da
Threshold ≤ 500
ALogP
1.56
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H12O5
Molecular Weight:
248.2340 Da
SMILES:
O=C(CC1=COCCC1=O)Oc1cccc(O)c1
InChIKey:
ITILRSCCWJCCTH-UHFFFAOYSA-N
InChI:
InChI=1S/C13H12O5/c14-10-2-1-3-11(7-10)18-13(16)6-9-8-17-5-4-12(9)15/h1-3,7-8,14H,4-6H2
Calculated Properties
ALogP:
1.561 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004566
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.