(3,4,6-Tri-O-acetyl-2-deoxy-2-acetamido-beta-D-glucopyranosyloxopentyl)-16-oxo-ent-beyeran-19-oate

ID: ALA4539969

PubChem CID: 155549836

Max Phase: Preclinical

Molecular Formula: C40H59NO13

Molecular Weight: 761.91

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@H]1[C@H](OC(=O)CCCCCOC(=O)[C@]2(C)CCC[C@@]3(C)[C@@H]4CC[C@@]5(C)C[C@]4(CC[C@@H]32)CC5=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI: InChI=1S/C40H59NO13/c1-23(42)41-32-34(52-26(4)45)33(51-25(3)44)27(21-50-24(2)43)53-35(32)54-31(47)12-9-8-10-19-49-36(48)39(7)16-11-15-38(6)28(39)14-18-40-20-30(46)37(5,22-40)17-13-29(38)40/h27-29,32-35H,8-22H2,1-7H3,(H,41,42)/t27-,28+,29+,32-,33-,34-,35+,37+,38-,39-,40+/m1/s1

Standard InChI Key: FGDQRFZUGIMNRX-OCGALCHTSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 761.91	Molecular Weight (Monoisotopic): 761.3986	AlogP: 4.66	#Rotatable Bonds: 13
Polar Surface Area: 186.90	Molecular Species: NEUTRAL	HBA: 13	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.26	CX Basic pKa: ┄	CX LogP: 4.31	CX LogD: 4.31
Aromatic Rings: ┄	Heavy Atoms: 54	QED Weighted: 0.16	Np Likeness Score: 1.89

References

1. Sharipova RR, Belenok MG, Garifullin BF, Sapunova AS, Voloshina AD, Andreeva OV, Strobykina IY, Skvortsova PV, Zuev YF, Kataev VE.. (2019) Synthesis and anti-cancer activities of glycosides and glycoconjugates of diterpenoid isosteviol., 10 (8): [PMID:31673312] [10.1039/C9MD00242A]

(3,4,6-Tri-O-acetyl-2-deoxy-2-acetamido-beta-D-glucopyranosyloxopentyl)-16-oxo-ent-beyeran-19-oate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source