SCS-C004681

neoabyssomicin A

Pathway: Polyketides Superclass: Macrolides Class: Macrolide lactones

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

1.16

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:

C[C@H]1CC/C(O)=C2/C(=O)O[C@]34C[C@H](C)[C@@](C)(OC3=O)[C@@H](O)[C@@H]4[C@@H]2CC(=O)O1

InChIKey:

                        KTFPIEWHUIWACW-ZZEAKSQYSA-N
                        
                    

InChI:

InChI=1S/C19H24O8/c1-8-7-19-14(15(22)18(8,3)27-17(19)24)10-6-12(21)25-9(2)4-5-11(20)13(10)16(23)26-19/h8-10,14-15,20,22H,4-7H2,1-3H3/b13-11-/t8-,9-,10+,14-,15-,18+,19-/m0/s1

Calculated Properties

ALogP:

1.158 lipophilicity

TPSA:

119.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7368 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004681

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Macrolide lactones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28514

Biological Activity Data

No bioactivity data available for this compound.

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