SCS-C003651
2,2',4,4'-tetrahyoxy-8'-methyl-6-methoxyacylethyldiphenylmethanone
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Depsides
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
Penicillium oxalicum
(deep-sea fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium oxalicum
Sanya
DOI:
10.1080/14786419.2015.1008472
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
332.3 Da
Threshold ≤ 500
ALogP
1.76
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H16O7
Molecular Weight:
332.3080 Da
SMILES:
COC(=O)Cc1cc(O)cc(O)c1C(=O)c1c(C)cc(O)cc1O
InChIKey:
BLJZEXDNDYBGEE-UHFFFAOYSA-N
InChI:
InChI=1S/C17H16O7/c1-8-3-10(18)6-12(20)15(8)17(23)16-9(5-14(22)24-2)4-11(19)7-13(16)21/h3-4,6-7,18-21H,5H2,1-2H3
Calculated Properties
ALogP:
1.764 lipophilicity
TPSA:
124.29 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1765 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003651
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Depsides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.