SCS-C006781
pestaloketide C
Pathway: Terpenoids
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
South China Sea
DOI:
10.3390/md20110711
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
240.3 Da
Threshold ≤ 500
ALogP
1.81
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H16O5
Molecular Weight:
240.2550 Da
SMILES:
CC1=CC(=O)O[C@H]([C@@H]2OC(=O)OCC2(C)C)C1
InChIKey:
WWSJRKKCASHHSP-WPRPVWTQSA-N
InChI:
InChI=1S/C12H16O5/c1-7-4-8(16-9(13)5-7)10-12(2,3)6-15-11(14)17-10/h5,8,10H,4,6H2,1-3H3/t8-,10-/m0/s1
Calculated Properties
ALogP:
1.810 lipophilicity
TPSA:
61.83 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006781
NPClassifier Pathway:
Terpenoids
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.