SCS-C005392
1-(5-hydroxy-7-methoxy-1-benzouran-3-yl)ethanone
Pathway: Polyketides
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
Talaromyces amestolkiae
(mangrove plant)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces amestolkiae
Zhanjiang
DOI:
10.1039/c6ra02566h
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
206.2 Da
Threshold ≤ 500
ALogP
2.35
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H10O4
Molecular Weight:
206.2000 Da
SMILES:
COc1cc(O)cc2c(C(C)=O)coc12
InChIKey:
RVSKSESUKGGQTF-UHFFFAOYSA-N
InChI:
InChI=1S/C11H10O4/c1-6(12)9-5-15-11-8(9)3-7(13)4-10(11)14-2/h3-5,13H,1-2H3
Calculated Properties
ALogP:
2.350 lipophilicity
TPSA:
59.67 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005392
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
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.