27-O-(Tributylsilyl)-4-dehydroxy-4-oxowithaferin A

ID: ALA4533241

PubChem CID: 155547236

Max Phase: Preclinical

Molecular Formula: C40H62O6Si

Molecular Weight: 667.02

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCC[Si](CCCC)(CCCC)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O

Standard InChI: InChI=1S/C40H62O6Si/c1-8-11-20-47(21-12-9-2,22-13-10-3)44-25-29-26(4)23-33(45-37(29)43)27(5)30-14-15-31-28-24-36-40(46-36)35(42)17-16-34(41)39(40,7)32(28)18-19-38(30,31)6/h16-17,27-28,30-33,36H,8-15,18-25H2,1-7H3/t27-,28-,30+,31-,32-,33+,36+,38+,39-,40+/m0/s1

Standard InChI Key: LYXSLDKILKXXOT-JZFMYCBPSA-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: 667.02	Molecular Weight (Monoisotopic): 666.4316	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Perestelo NR, Llanos GG, Reyes CP, Amesty A, Sooda K, Afshinjavid S, Jiménez IA, Javid F, Bazzocchi IL.. (2019) Expanding the Chemical Space of Withaferin A by Incorporating Silicon To Improve Its Clinical Potential on Human Ovarian Carcinoma Cells., 62 (9): [PMID:31008605] [10.1021/acs.jmedchem.9b00146]

27-O-(Tributylsilyl)-4-dehydroxy-4-oxowithaferin A

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source