SCS-C004852

neoabyssomicin D

Pathway: Polyketides Superclass: Macrolides Class: Spirotetronate macrolides

Chemical Structure

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Source Information

Streptomyces koyangensis (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species Streptomyces koyangensis

South China Sea

DOI: 10.1021/acs.jnatprod.8b00448 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.4 Da

Threshold ≤ 500

ALogP

1.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H22O6

Molecular Weight:

346.3790 Da

SMILES:

C[C@H]1CC/C(O)=C2/C(=O)O[C@@]34C=C[C@]5(C1=O)[C@H](O)[C@@](C)(O[C@]235)[C@@H](C)C4

InChIKey:

                        ODODGFQLHOGQIL-ZHKNGJSNSA-N
                        
                    

InChI:

InChI=1S/C19H22O6/c1-9-4-5-11(20)12-14(22)24-17-6-7-18(13(9)21)15(23)16(3,10(2)8-17)25-19(12,17)18/h6-7,9-10,15,20,23H,4-5,8H2,1-3H3/b12-11+/t9-,10-,15+,16-,17+,18-,19+/m0/s1

Calculated Properties

ALogP:

1.578 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.6842 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004852

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Spirotetronate macrolides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30069

Biological Activity Data

No bioactivity data available for this compound.

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