SCS-C004522

abyssomicin H

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

DOI: 10.1039/c4np00144c · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

364.4 Da

Threshold ≤ 500

ALogP

0.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O7

Molecular Weight:

364.3940 Da

SMILES:

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

InChIKey:

                        VUYKDEHGBXWVQB-HEUKQQOSSA-N
                        
                    

InChI:

InChI=1S/C19H24O7/c1-6-4-7(2)13(21)11-17(24)26-18-5-8(3)16-15(23)9(18)14(22)10(12(6)20)19(11,18)25-16/h6-10,14-16,21-23H,4-5H2,1-3H3/b13-11+/t6-,7+,8+,9+,10-,14+,15+,16+,18+,19-/m0/s1

Calculated Properties

ALogP:

0.484 lipophilicity

TPSA:

113.29 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-C004522

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: CMNPD23299

Biological Activity Data

No bioactivity data available for this compound.

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