SCS-C004413
1-(5-oxotetrahydrofuran-2-yl)ethyl 2-phenylacetate
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
Nigrospora oryzae
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Apiosporaceae
Genus
Nigrospora
Species
Nigrospora oryzae
South China Sea
DOI:
10.1080/10286020903339614
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
248.3 Da
Threshold ≤ 500
ALogP
1.87
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H16O4
Molecular Weight:
248.2780 Da
SMILES:
C[C@@H](OC(=O)Cc1ccccc1)[C@H]1CCC(=O)O1
InChIKey:
KSRUIGADACUQJD-ZYHUDNBSSA-N
InChI:
InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1
Calculated Properties
ALogP:
1.866 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004413
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.