SCS-C004595

pyrazolofluostatin C

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Angucyclines

Chemical Structure

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Source Information

Micromonospora rosaria (NA)

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

South China Sea

DOI: 10.1021/acs.orglett.6b03745 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

338.3 Da

Threshold ≤ 500

ALogP

1.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H14N2O5

Molecular Weight:

338.3190 Da

SMILES:

C[C@H]1c2n[nH]c3c(O)c4c(c(c23)[C@@H](O)[C@@H]1O)C(=O)c1cccc(O)c1-4

InChIKey:

                        TUQCSNGUZSFMMS-XWHICQIGSA-N
                        
                    

InChI:

InChI=1S/C18H14N2O5/c1-5-13-12-11(18(25)15(5)22)10-9(17(24)14(12)20-19-13)8-6(16(10)23)3-2-4-7(8)21/h2-5,15,18,21-22,24-25H,1H3,(H,19,20)/t5-,15+,18+/m0/s1

Calculated Properties

ALogP:

1.697 lipophilicity

TPSA:

126.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (3 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004595

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 CMNPD: CMNPD28572

Biological Activity Data

No bioactivity data available for this compound.

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