SCS-C003894
pestalotiol A
Pathway: 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
Pestalotia heterocornis
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
Pestalotia heterocornis
Xisha Islands
DOI:
10.3390/md15030069
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
216.3 Da
Threshold ≤ 500
ALogP
0.21
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H20O4
Molecular Weight:
216.2770 Da
SMILES:
C/C=C/[C@H]1O[C@@H](CCC)[C@H](O)[C@]1(O)CO
InChIKey:
INOITUDKSXYOFJ-CQEMCWMHSA-N
InChI:
InChI=1S/C11H20O4/c1-3-5-8-10(13)11(14,7-12)9(15-8)6-4-2/h4,6,8-10,12-14H,3,5,7H2,1-2H3/b6-4+/t8-,9+,10-,11-/m0/s1
Calculated Properties
ALogP:
0.214 lipophilicity
TPSA:
69.92 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8182 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003894
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.