SCS-C002897

Alokicenone H

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

416.4 Da

Threshold ≤ 500

ALogP

2.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H24O8

Molecular Weight:

416.4260 Da

SMILES:

CCOC(=O)[C@@H](Cc1c(O)cc(C)c2c(O)c3c(cc12)[C@@H](O)CCC3=O)C(=O)OC

InChIKey:

                        JWHVHOHFMSBJIG-GJZGRUSLSA-N
                        
                    

InChI:

InChI=1S/C22H24O8/c1-4-30-22(28)14(21(27)29-3)8-11-12-9-13-15(23)5-6-16(24)19(13)20(26)18(12)10(2)7-17(11)25/h7,9,14-15,23,25-26H,4-6,8H2,1-3H3/t14-,15-/m0/s1

Calculated Properties

ALogP:

2.464 lipophilicity

TPSA:

130.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4091 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002897

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: CMNPD30066

Biological Activity Data

No bioactivity data available for this compound.

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