SCS-C002772
methyl 6,8-dihydroxy-3-methyl-9-oxo-9H-xanthene-1-carboxylate
Pathway: Polyketides
Superclass: Xanthones
Class: Methyl xanthones
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 sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Wenchang
DOI:
10.1007/s00792-017-0975-6
· Extremophiles
Drug-likeness (Lipinski Ro5)
Molecular Weight
300.3 Da
Threshold ≤ 500
ALogP
2.45
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H12O6
Molecular Weight:
300.2660 Da
SMILES:
COC(=O)c1cc(C)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey:
XZQLXNCJYTUBJX-UHFFFAOYSA-N
InChI:
InChI=1S/C16H12O6/c1-7-3-9(16(20)21-2)13-11(4-7)22-12-6-8(17)5-10(18)14(12)15(13)19/h3-6,17-18H,1-2H3
Calculated Properties
ALogP:
2.452 lipophilicity
TPSA:
96.97 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002772
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Xanthones
NPClassifier Class:
Methyl xanthones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.