SCS-C005639
pestalol D
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
234.3 Da
Threshold ≤ 500
ALogP
2.77
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H18O3
Molecular Weight:
234.2950 Da
SMILES:
CC(O)CCC/C=C/c1cccc(O)c1C=O
InChIKey:
IXCJIFVAQRHSSH-QPJJXVBHSA-N
InChI:
InChI=1S/C14H18O3/c1-11(16)6-3-2-4-7-12-8-5-9-14(17)13(12)10-15/h4-5,7-11,16-17H,2-3,6H2,1H3/b7-4+
Calculated Properties
ALogP:
2.769 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005639
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.