SCS-C006199
methyl-2-(2-acetyl-3,5-dihydroxy-4,6-dimethylphenyl) acetate
Pathway: Polyketides
Superclass: Aromatic 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
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
South China Sea
DOI:
10.3390/md17070398
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.3 Da
Threshold ≤ 500
ALogP
1.63
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:
C13H16O5
Molecular Weight:
252.2660 Da
SMILES:
COC(=O)Cc1c(C)c(O)c(C)c(O)c1C(C)=O
InChIKey:
UIHGIOXHCHTXPG-UHFFFAOYSA-N
InChI:
InChI=1S/C13H16O5/c1-6-9(5-10(15)18-4)11(8(3)14)13(17)7(2)12(6)16/h16-17H,5H2,1-4H3
Calculated Properties
ALogP:
1.633 lipophilicity
TPSA:
83.83 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3846 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006199
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.