SCS-C003697
gibepyrone F
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: 2-pyrone derivatives
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Stelletta tenuis
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Tetractinellida
Family
Ancorinidae
Genus
Stelletta
Species
Stelletta tenuis
Sanya
DOI:
10.1016/j.fitote.2015.09.012
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
152.1 Da
Threshold ≤ 500
ALogP
1.15
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H8O3
Molecular Weight:
152.1490 Da
SMILES:
CC(=O)c1ccc(C)c(=O)o1
InChIKey:
AVPYWHNVUUFYRS-UHFFFAOYSA-N
InChI:
InChI=1S/C8H8O3/c1-5-3-4-7(6(2)9)11-8(5)10/h3-4H,1-2H3
Calculated Properties
ALogP:
1.151 lipophilicity
TPSA:
47.28 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003697
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
2-pyrone derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.