SCS-C001834

abyssomicin J

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

710.8 Da

Threshold ≤ 500

ALogP

3.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C38H46O11S

Molecular Weight:

710.8000 Da

SMILES:

C[C@@H]1C[C@H](C)C(=O)[C@H]2CC3[C@H](S[C@@H]4C5[C@H](O)[C@H]6O[C@]78/C(=C(/O)[C@H](C)C[C@H](C)C(=O)[C@@H]47)C(=O)O[C@]58C[C@H]6C)[C@H]4O[C@]25/C(=C\1O)C(=O)O[C@]35C[C@H]4C

InChIKey:

                        HEIHBBPLLFNNDR-ONVIIIJXSA-N
                        
                    

InChI:

InChI=1S/C38H46O11S/c1-12-7-14(3)26(41)22-33(44)48-35-10-17(6)30-31(19(35)9-18(24(12)39)37(22,35)47-30)50-32-20-28(43)29-16(5)11-36(20)38(46-29)21(32)25(40)13(2)8-15(4)27(42)23(38)34(45)49-36/h12-21,28-32,41-43H,7-11H2,1-6H3/b26-22+,27-23+/t12-,13-,14+,15+,16+,17+,18+,19?,20?,21-,28-,29-,30-,31-,32+,35+,36+,37-,38-/m0/s1

Calculated Properties

ALogP:

3.760 lipophilicity

TPSA:

165.89 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

12 (0 aromatic)

Chiral Centers:

Fsp³:

0.7895 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001834

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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Other specified activity	MIC	BCG	3.125 μg/mL	10.1002/anie.201208801 Angewandte Chemie International Edition

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