SCS-C006210
vermopyrone
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
Neopestalotiopsis sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Neopestalotiopsis
Species
Neopestalotiopsis sp.
South China Sea
DOI:
10.3390/md23040148
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
182.2 Da
Threshold ≤ 500
ALogP
1.16
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H10O4
Molecular Weight:
182.1750 Da
SMILES:
COc1cc(C(C)=O)oc(=O)c1C
InChIKey:
QQJOLODYQMTUJN-UHFFFAOYSA-N
InChI:
InChI=1S/C9H10O4/c1-5-7(12-3)4-8(6(2)10)13-9(5)11/h4H,1-3H3
Calculated Properties
ALogP:
1.159 lipophilicity
TPSA:
56.51 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006210
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.