SCS-C007106
3,5-dimethoxy-2,6-dimethyl-(6R)-6-[(2R)-2-methylbutyryloxy)-2,4-cyclohexadien-1-one
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Simple cyclic polyketides
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
Aspergillus flavus BB1
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus flavus
South China Sea
DOI:
10.1016/j.bioorg.2021.105269
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
282.3 Da
Threshold ≤ 500
ALogP
2.37
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:
C15H22O5
Molecular Weight:
282.3360 Da
SMILES:
CC[C@@H](C)C(=O)O[C@@]1(C)C(=O)C(C)=C(OC)C=C1OC
InChIKey:
MDMXRNQKNMWNRD-RFAUZJTJSA-N
InChI:
InChI=1S/C15H22O5/c1-7-9(2)14(17)20-15(4)12(19-6)8-11(18-5)10(3)13(15)16/h8-9H,7H2,1-6H3/t9-,15-/m1/s1
Calculated Properties
ALogP:
2.368 lipophilicity
TPSA:
61.83 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007106
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Simple cyclic polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.