(2,3,4,6-Tetra-O-acetyl-beta-D-galactopyranosyloxononyl)-16-oxo-ent-beyeran-19-oate

ID: ALA4468483

PubChem CID: 155533259

Max Phase: Preclinical

Molecular Formula: C44H66O14

Molecular Weight: 819.00

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C44H66O14/c1-27(45)53-25-31-36(54-28(2)46)37(55-29(3)47)38(56-30(4)48)39(57-31)58-35(50)16-13-11-9-8-10-12-14-23-52-40(51)43(7)20-15-19-42(6)32(43)18-22-44-24-34(49)41(5,26-44)21-17-33(42)44/h31-33,36-39H,8-26H2,1-7H3/t31-,32+,33+,36+,37+,38-,39+,41+,42-,43-,44+/m1/s1

Standard InChI Key: WBQIGRNOWIYXDZ-YBJRGKLQSA-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: 819.00	Molecular Weight (Monoisotopic): 818.4453	AlogP: 6.65	#Rotatable Bonds: 17
Polar Surface Area: 184.10	Molecular Species: NEUTRAL	HBA: 14	HBD: ┄
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 6.81	CX LogD: 6.81
Aromatic Rings: ┄	Heavy Atoms: 58	QED Weighted: 0.09	Np Likeness Score: 1.88

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]

(2,3,4,6-Tetra-O-acetyl-beta-D-galactopyranosyloxononyl)-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