SCS-C001838

abyssomicin D

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

348.4 Da

Threshold ≤ 500

ALogP

1.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O6

Molecular Weight:

348.4000 Da

SMILES:

C[C@@H]1C[C@H](C)C(=O)[C@H]2C[C@@H]3[C@@H](O)[C@@H]4O[C@]25C(=C1O)C(=O)O[C@]35C[C@H]4C

InChIKey:

                        BGHABCOWYJWZFY-GEIIXDIJSA-N
                        
                    

InChI:

InChI=1S/C19H24O6/c1-7-4-8(2)14(21)12-17(23)25-18-6-9(3)16-15(22)10(18)5-11(13(7)20)19(12,18)24-16/h7-11,15-16,21-22H,4-6H2,1-3H3/t7-,8+,9+,10+,11+,15+,16+,18+,19-/m0/s1

Calculated Properties

ALogP:

1.514 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.7895 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001838

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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