SCS-C008314
phaeochromycin E
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
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
Streptomyces sundarbansensis
(NA)
South China Sea
DOI:
10.1021/acs.jnatprod.3c00202
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
246.3 Da
Threshold ≤ 500
ALogP
2.37
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:
C14H14O4
Molecular Weight:
246.2620 Da
SMILES:
CCCc1cc(=O)c2c(CC(=O)O)cccc2o1
InChIKey:
BIAYPZYIPJYNTN-UHFFFAOYSA-N
InChI:
InChI=1S/C14H14O4/c1-2-4-10-8-11(15)14-9(7-13(16)17)5-3-6-12(14)18-10/h3,5-6,8H,2,4,7H2,1H3,(H,16,17)
Calculated Properties
ALogP:
2.373 lipophilicity
TPSA:
67.51 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008314
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Chromones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.