SCS-C008308
K1115A
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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
326.3 Da
Threshold ≤ 500
ALogP
2.52
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H14O6
Molecular Weight:
326.3040 Da
SMILES:
CCCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O
InChIKey:
FNFBCXUSCQLQFP-UHFFFAOYSA-N
InChI:
InChI=1S/C18H14O6/c1-2-4-8-13-10(7-12(20)15(8)18(23)24)16(21)9-5-3-6-11(19)14(9)17(13)22/h3,5-7,19-20H,2,4H2,1H3,(H,23,24)
Calculated Properties
ALogP:
2.524 lipophilicity
TPSA:
111.90 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008308
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.