SCS-C003171

alokicenone F

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

288.3 Da

Threshold ≤ 500

ALogP

1.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16O5

Molecular Weight:

288.2990 Da

SMILES:

COc1cc(C)c2c(O)c3c(cc2c1)[C@@H](O)C[C@H](O)C3=O

InChIKey:

                        ZKLWIEJZSZBHCH-RYUDHWBXSA-N
                        
                    

InChI:

InChI=1S/C16H16O5/c1-7-3-9(21-2)4-8-5-10-11(17)6-12(18)15(19)14(10)16(20)13(7)8/h3-5,11-12,17-18,20H,6H2,1-2H3/t11-,12-/m0/s1

Calculated Properties

ALogP:

1.843 lipophilicity

TPSA:

86.99 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-C003171

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: CMNPD30064

Biological Activity Data

No bioactivity data available for this compound.

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