SCS-C004415
(4-hydroxyphenyl)methyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: 4-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
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
262.3 Da
Threshold ≤ 500
ALogP
1.70
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:
C14H14O5
Molecular Weight:
262.2610 Da
SMILES:
O=C(CC1=COCCC1=O)OCc1ccc(O)cc1
InChIKey:
KOCVJNQGMXVNOL-UHFFFAOYSA-N
InChI:
InChI=1S/C14H14O5/c15-12-3-1-10(2-4-12)8-19-14(17)7-11-9-18-6-5-13(11)16/h1-4,9,15H,5-8H2
Calculated Properties
ALogP:
1.699 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004415
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
4-pyrone derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.