SCS-C005567
(-)-4-deoxy-8S-hydroxyphomapyrone C
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: 2-pyrone derivatives
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
Nocardiopsis sp.
(marine-derived Nocardiopsis strain)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Streptosporangiales
Family
Nocardiopsidaceae
Genus
Nocardiopsis
Species
NA
Beibu Gulf
Drug-likeness (Lipinski Ro5)
Molecular Weight
182.2 Da
Threshold ≤ 500
ALogP
1.43
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H14O3
Molecular Weight:
182.2190 Da
SMILES:
Cc1ccc([C@H](C)[C@H](C)O)oc1=O
InChIKey:
SZVFNJKDIZEIMR-SFYZADRCSA-N
InChI:
InChI=1S/C10H14O3/c1-6-4-5-9(13-10(6)12)7(2)8(3)11/h4-5,7-8,11H,1-3H3/t7-,8+/m1/s1
Calculated Properties
ALogP:
1.433 lipophilicity
TPSA:
50.44 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005567
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
2-pyrone derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.