SCS-C005001
(±)-sclerotiorumin A
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Benzoquinones
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
Penicillium citrinum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium citrinum
South China Sea
DOI:
10.1002/cbdv.201600327
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
262.3 Da
Threshold ≤ 500
ALogP
1.25
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:
C14H14O5
Molecular Weight:
262.2610 Da
SMILES:
COC1=CC(=O)C(C2(C)OC=C(C)C2=O)=C(C)C1=O
InChIKey:
QTXFUTOATGTAAH-UHFFFAOYSA-N
InChI:
InChI=1S/C14H14O5/c1-7-6-19-14(3,13(7)17)11-8(2)12(16)10(18-4)5-9(11)15/h5-6H,1-4H3
Calculated Properties
ALogP:
1.247 lipophilicity
TPSA:
69.67 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.3571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005001
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Benzoquinones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.