SCS-C005556
1-hydroxy-6-methyl-11-methoxy-8-hydroxymethylxanthone
Pathway: Polyketides
Superclass: Xanthones
Class: Methyl xanthones
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
unidentified phylum Ascomycota
(NA)
Original source name: Unknown sp. SCSIO F46|unidentified species of Phylum Ascomycota
South China Sea
DOI:
10.3389/fchem.2018.00536
· Frontiers in Chemistry
Unknown sp. SCSIO F46
(NA)
Original source name: Unknown sp. SCSIO F46|unidentified species of Phylum Ascomycota
South China Sea
DOI:
10.3389/fchem.2018.00536
· Frontiers in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
286.3 Da
Threshold ≤ 500
ALogP
2.46
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H14O5
Molecular Weight:
286.2830 Da
SMILES:
COc1c(C)cc2oc3cccc(O)c3c(=O)c2c1CO
InChIKey:
WCHPMPCNTDBBBF-UHFFFAOYSA-N
InChI:
InChI=1S/C16H14O5/c1-8-6-12-13(9(7-17)16(8)20-2)15(19)14-10(18)4-3-5-11(14)21-12/h3-6,17-18H,7H2,1-2H3
Calculated Properties
ALogP:
2.461 lipophilicity
TPSA:
79.90 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005556
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.