SCS-C001411

Nenestatin C

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Angucyclines

Chemical Structure

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Source Information

Micromonospora echinospora SCSIO 04089 (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Micromonosporales Family Micromonosporaceae Genus Micromonospora Species Micromonospora echinospora

South China Sea

DOI: 10.1039/d1ob00310k · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

338.3 Da

Threshold ≤ 500

ALogP

2.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H14O6

Molecular Weight:

338.3150 Da

SMILES:

CC[C@]1(O)C=CC2=C(C=C3C(=O)c4c(O)ccc(O)c4C(O)=C32)C1=O

InChIKey:

                        ZBMALYMFIOQUCO-IBGZPJMESA-N
                        
                    

InChI:

InChI=1S/C19H14O6/c1-2-19(25)6-5-8-9(18(19)24)7-10-13(8)17(23)15-12(21)4-3-11(20)14(15)16(10)22/h3-7,20-21,23,25H,2H2,1H3/t19-/m0/s1

Calculated Properties

ALogP:

2.080 lipophilicity

TPSA:

115.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.1579 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001411

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Angucyclines

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
Antitumor	—	SF-268,MCF-7,A549,HepG2	inactive	10.1039/d1ob00310k Organic & Biomolecular Chemistry

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