SCS-C008313
phaeochromycin D
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
Chemical Structure
Loading 3D structure...
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
288.3 Da
Threshold ≤ 500
ALogP
2.63
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H20O4
Molecular Weight:
288.3430 Da
SMILES:
CCCc1cc(=O)c2c(CC(=O)C[C@H](C)O)cccc2o1
InChIKey:
RNGDSOLGWNOHCR-NSHDSACASA-N
InChI:
InChI=1S/C17H20O4/c1-3-5-14-10-15(20)17-12(6-4-7-16(17)21-14)9-13(19)8-11(2)18/h4,6-7,10-11,18H,3,5,8-9H2,1-2H3/t11-/m0/s1
Calculated Properties
ALogP:
2.628 lipophilicity
TPSA:
67.51 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.4118 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008313
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.