(25R)-3beta,16beta-Diacetoxy-22-oxocholest-5-en-26-yl beta-D-glucopyranoside

ID: ALA1830936

PubChem CID: 56670282

Max Phase: Preclinical

Molecular Formula: C37H58O11

Molecular Weight: 678.86

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]([C@H](C)C(=O)CC[C@@H](C)CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]4(C)CC[C@@H]32)C1

Standard InChI: InChI=1S/C37H58O11/c1-19(18-45-35-34(44)33(43)32(42)30(17-38)48-35)7-10-28(41)20(2)31-29(47-22(4)40)16-27-25-9-8-23-15-24(46-21(3)39)11-13-36(23,5)26(25)12-14-37(27,31)6/h8,19-20,24-27,29-35,38,42-44H,7,9-18H2,1-6H3/t19-,20-,24+,25-,26+,27+,29+,30-,31+,32-,33+,34-,35-,36+,37+/m1/s1

Standard InChI Key: XBOVAVCKDMGHHC-ZSWZTRMCSA-N

Molfile:

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M  END

Associated Targets(Human)

Ca-Ski (420 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HeLa (62764 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PBMC (10003 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 678.86	Molecular Weight (Monoisotopic): 678.3979	AlogP: 3.48	#Rotatable Bonds: 11
Polar Surface Area: 169.05	Molecular Species: NEUTRAL	HBA: 11	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.21	CX Basic pKa: ┄	CX LogP: 2.63	CX LogD: 2.63
Aromatic Rings: ┄	Heavy Atoms: 48	QED Weighted: 0.19	Np Likeness Score: 2.38

References

1. Fernández-Herrera MA, López-Muñoz H, Hernández-Vázquez JM, López-Dávila M, Mohan S, Escobar-Sánchez ML, Sánchez-Sánchez L, Pinto BM, Sandoval-Ramírez J.. (2011) Synthesis and biological evaluation of the glycoside (25R)-3β,16β-diacetoxy-22-oxocholest-5-en-26-yl β-d-glucopyranoside: a selective anticancer agent in cervicouterine cell lines., 46 (9): [PMID:21703733] [10.1016/j.ejmech.2011.05.058]

(25R)-3beta,16beta-Diacetoxy-22-oxocholest-5-en-26-yl beta-D-glucopyranoside

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source