SCS-C003241
pestalotiopsone F
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
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
Pestalotiopsis sp.
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
NA
Hainan Island
DOI:
10.1021/np800748u
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
304.3 Da
Threshold ≤ 500
ALogP
2.95
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:
C17H20O5
Molecular Weight:
304.3420 Da
SMILES:
CCCCCc1cc(=O)c2c(CC(=O)OC)cc(O)cc2o1
InChIKey:
LHRHJRDQHAXPSQ-UHFFFAOYSA-N
InChI:
InChI=1S/C17H20O5/c1-3-4-5-6-13-10-14(19)17-11(8-16(20)21-2)7-12(18)9-15(17)22-13/h7,9-10,18H,3-6,8H2,1-2H3
Calculated Properties
ALogP:
2.947 lipophilicity
TPSA:
76.74 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.4118 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003241
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Chromones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.