SCS-C003976
heterocornol B | vaccinol K
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
Pestalotiopsis vaccinii
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
Pestalotiopsis vaccinii
Xisha Islands
DOI:
10.1016/j.phytochem.2017.06.009
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.3 Da
Threshold ≤ 500
ALogP
1.74
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:
C14H18O4
Molecular Weight:
250.2940 Da
SMILES:
CCC[C@H](O)[C@H](O)/C=C/c1cccc(O)c1C=O
InChIKey:
FQVVYSGJJLYYAS-JYASZMECSA-N
InChI:
InChI=1S/C14H18O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h3,5-9,13-14,16-18H,2,4H2,1H3/b8-7+/t13-,14+/m0/s1
Calculated Properties
ALogP:
1.740 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.3571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003976
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.