SCS-C003204

alokicenone B

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

272.3 Da

Threshold ≤ 500

ALogP

2.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16O4

Molecular Weight:

272.3000 Da

SMILES:

COc1cc(C)c2c(O)c3c(cc2c1)[C@@H](O)CCC3=O

InChIKey:

                        ZQENMXXRMQUJJM-LBPRGKRZSA-N
                        
                    

InChI:

InChI=1S/C16H16O4/c1-8-5-10(20-2)6-9-7-11-12(17)3-4-13(18)15(11)16(19)14(8)9/h5-7,12,17,19H,3-4H2,1-2H3/t12-/m0/s1

Calculated Properties

ALogP:

2.872 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3125 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003204

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: CMNPD30060

Biological Activity Data

No bioactivity data available for this compound.

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