SCS-C004058
heterocornol A
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Simple aromatic 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
Pestalotia heterocornis
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
Pestalotia heterocornis
Xisha Islands
DOI:
10.1016/j.phytochem.2017.06.009
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
224.3 Da
Threshold ≤ 500
ALogP
0.88
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H16O4
Molecular Weight:
224.2560 Da
SMILES:
C[C@@H](O)[C@H](O)CCc1cccc(O)c1C=O
InChIKey:
AVCULLXNARTUHA-LDYMZIIASA-N
InChI:
InChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-4,7-8,11,14-16H,5-6H2,1H3/t8-,11-/m1/s1
Calculated Properties
ALogP:
0.879 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
1
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004058
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Simple aromatic polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.