SCS-C001836

abyssomicin B

Pathway: Polyketides Superclass: Macrolides Class: Spirotetronate macrolides

Chemical Structure

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Source Information

Verrucosispora sp. (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Micromonosporales Family Micromonosporaceae Genus Verrucosispora Species NA

South China Sea · -2733 m

DOI: 10.1002/anie.201208801 · Angewandte Chemie International Edition

Drug-likeness (Lipinski Ro5)

Molecular Weight

377.4 Da

Threshold ≤ 500

ALogP

0.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H23NO7

Molecular Weight:

377.4000 Da

SMILES:

C[C@@H]1C[C@H](C)[C@]2(O)CC(=NO2)C2[C@@H](O)[C@@H]3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1=O

InChIKey:

                        JKMXMRTVIHXWDO-SJDJHHIXSA-N
                        
                    

InChI:

InChI=1S/C19H23NO7/c1-7-4-9(3)19(24)6-10(20-27-19)12-14(22)15-8(2)5-18(12)16(25-15)11(13(7)21)17(23)26-18/h7-9,12,14-15,22,24H,4-6H2,1-3H3/t7-,8-,9+,12?,14-,15-,18-,19+/m1/s1

Calculated Properties

ALogP:

0.662 lipophilicity

TPSA:

114.65 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.7368 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001836

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

Biological Activity Data

No bioactivity data available for this compound.

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