SCS-C004980

pyrazolofluostatin A

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Angucyclines

Chemical Structure

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Download: SDF SMILES

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

354.3 Da

Threshold ≤ 500

ALogP

0.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (HBD) — borderline drug-like

Chemical Properties

Molecular Formula:

C18H14N2O6

Molecular Weight:

354.3180 Da

SMILES:

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

InChIKey:

                        QVOSMRYNYHXRDM-NJAFHUGGSA-N
                        
                    

InChI:

InChI=1S/C18H14N2O6/c1-18(26)16-11-10(15(24)17(18)25)9-8(14(23)12(11)19-20-16)7-5(13(9)22)3-2-4-6(7)21/h2-4,15,17,21,23-26H,1H3,(H,19,20)/t15-,17+,18+/m1/s1

Calculated Properties

ALogP:

0.801 lipophilicity

TPSA:

146.90 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-C004980

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: CMNPD28570

Biological Activity Data

No bioactivity data available for this compound.

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