SCS-C005638
pestalol A
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Simple aromatic 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
Pestalotiopsis sp.
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
NA
Nansha, Guangdong
DOI:
10.1038/ja.2014.24
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
288.4 Da
Threshold ≤ 500
ALogP
4.99
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H28O2
Molecular Weight:
288.4310 Da
SMILES:
CCCCC/C=C/c1c(CC=C(C)C)ccc(O)c1CO
InChIKey:
UIEWBQGUOPWCDD-CMDGGOBGSA-N
InChI:
InChI=1S/C19H28O2/c1-4-5-6-7-8-9-17-16(11-10-15(2)3)12-13-19(21)18(17)14-20/h8-10,12-13,20-21H,4-7,11,14H2,1-3H3/b9-8+
Calculated Properties
ALogP:
4.987 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
8
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4737 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005638
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Simple aromatic polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.