SCS-C001837

abyssomicin C

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

346.4 Da

Threshold ≤ 500

ALogP

1.32

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:

346.4000 Da

SMILES:

CC1C[C@]23OC(=O)C4=C2OC1C(O)C3/C=C\C(=O)[C@@H](C)C[C@@H](C)C4=O

InChIKey:

                        FNEADFUPWHAVTA-PPDYZMKSSA-N
                        
                    

InChI:

InChI=1S/C19H22O6/c1-8-6-9(2)14(21)13-17-19(25-18(13)23)7-10(3)16(24-17)15(22)11(19)4-5-12(8)20/h4-5,8-11,15-16,22H,6-7H2,1-3H3/b5-4-/t8-,9+,10?,11?,15?,16?,19+/m0/s1

Calculated Properties

ALogP:

1.322 lipophilicity

TPSA:

89.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.6316 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001837

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	6.25 μg/mL	10.1002/anie.201208801 Angewandte Chemie International Edition

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