SCS-C002844
pestalotiopsone C
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
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
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
318.4 Da
Threshold ≤ 500
ALogP
3.64
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:
C18H22O5
Molecular Weight:
318.3690 Da
SMILES:
CCCCCCCc1cc(=O)c2c(CC(=O)O)cc(O)cc2o1
InChIKey:
FWRNQJDZBAYORW-UHFFFAOYSA-N
InChI:
InChI=1S/C18H22O5/c1-2-3-4-5-6-7-14-11-15(20)18-12(9-17(21)22)8-13(19)10-16(18)23-14/h8,10-11,19H,2-7,9H2,1H3,(H,21,22)
Calculated Properties
ALogP:
3.639 lipophilicity
TPSA:
87.74 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
8
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.4444 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002844
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.