SCS-C003290

alokicenone E

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthoquinones

Chemical Structure

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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

274.3 Da

Threshold ≤ 500

ALogP

1.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H14O5

Molecular Weight:

274.2720 Da

SMILES:

Cc1cc(O)cc2cc3c(c(O)c12)C(=O)[C@@H](O)C[C@@H]3O

InChIKey:

                        BMEMSNHCRBPRKS-QWRGUYRKSA-N
                        
                    

InChI:

InChI=1S/C15H14O5/c1-6-2-8(16)3-7-4-9-10(17)5-11(18)14(19)13(9)15(20)12(6)7/h2-4,10-11,16-18,20H,5H2,1H3/t10-,11-/m0/s1

Calculated Properties

ALogP:

1.540 lipophilicity

TPSA:

97.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003290

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthoquinones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30063

Biological Activity Data

No bioactivity data available for this compound.

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