SCS-C005048

neoabyssomicin C

Pathway: Polyketides

Chemical Structure

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Source Information

Streptomyces koyangensis (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species Streptomyces koyangensis

South China Sea

DOI: 10.1038/ja.2017.105 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

380.4 Da

Threshold ≤ 500

ALogP

0.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O8

Molecular Weight:

380.3930 Da

SMILES:

CC1C[C@@]23OC(=O)C(C(=O)CC[C@H](C)O)=C2O[C@@]1(C)[C@@H](O)[C@@H]3/C=C/C(=O)O

InChIKey:

                        HXUORWAUCSCXSP-MLMFLPBZSA-N
                        
                    

InChI:

InChI=1S/C19H24O8/c1-9-8-19-11(5-7-13(22)23)15(24)18(9,3)26-16(19)14(17(25)27-19)12(21)6-4-10(2)20/h5,7,9-11,15,20,24H,4,6,8H2,1-3H3,(H,22,23)/b7-5+/t9?,10-,11-,15-,18+,19-/m0/s1

Calculated Properties

ALogP:

0.713 lipophilicity

TPSA:

130.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.6316 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005048

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28516

Biological Activity Data

No bioactivity data available for this compound.

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