SCS-C003088

alokicenone A

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

242.3 Da

Threshold ≤ 500

ALogP

2.86

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H14O3

Molecular Weight:

242.2740 Da

SMILES:

Cc1cccc2cc3c(c(O)c12)C(=O)CC[C@@H]3O

InChIKey:

                        AYAHSISUGGHKQM-NSHDSACASA-N
                        
                    

InChI:

InChI=1S/C15H14O3/c1-8-3-2-4-9-7-10-11(16)5-6-12(17)14(10)15(18)13(8)9/h2-4,7,11,16,18H,5-6H2,1H3/t11-/m0/s1

Calculated Properties

ALogP:

2.864 lipophilicity

TPSA:

57.53 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-C003088

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: CMNPD30059

Biological Activity Data

No bioactivity data available for this compound.

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