SCS-C002808
alokicenone D
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthoquinones
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 sp.
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
Hainan Island
DOI:
10.1016/j.tet.2018.09.049
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
292.7 Da
Threshold ≤ 500
ALogP
3.22
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H13ClO4
Molecular Weight:
292.7180 Da
SMILES:
Cc1cc(O)cc2c(Cl)c3c(c(O)c12)C(=O)CC[C@@H]3O
InChIKey:
GSOKNSMJEVIHGI-VIFPVBQESA-N
InChI:
InChI=1S/C15H13ClO4/c1-6-4-7(17)5-8-11(6)15(20)13-10(19)3-2-9(18)12(13)14(8)16/h4-5,9,17-18,20H,2-3H2,1H3/t9-/m0/s1
Calculated Properties
ALogP:
3.223 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002808
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthoquinones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.