SCS-C008312
phaeochromycin L
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
332.4 Da
Threshold ≤ 500
ALogP
2.08
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H20O6
Molecular Weight:
332.3520 Da
SMILES:
CCCc1cc(=O)c2c(CC(=O)C[C@@H](O)CC(=O)O)cccc2o1
InChIKey:
XQGBLXSQOJLMHG-CYBMUJFWSA-N
InChI:
InChI=1S/C18H20O6/c1-2-4-14-10-15(21)18-11(5-3-6-16(18)24-14)7-12(19)8-13(20)9-17(22)23/h3,5-6,10,13,20H,2,4,7-9H2,1H3,(H,22,23)/t13-/m1/s1
Calculated Properties
ALogP:
2.083 lipophilicity
TPSA:
104.81 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
8
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3889 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008312
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.