6,2',3',4'-Tetra-O-acetyl-10,6'-di-O-(tert-butyldiphenylsilyl)catalpol

ID: ALA507646

PubChem CID: 44575536

Max Phase: Preclinical

Molecular Formula: C53H64O13Si2

Molecular Weight: 965.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H]23)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C53H64O13Si2/c1-34(54)61-45-42(32-59-67(51(4,5)6,37-22-14-10-15-23-37)38-24-16-11-17-25-38)64-50(47(63-36(3)56)46(45)62-35(2)55)65-49-43-41(30-31-58-49)44(57)48-53(43,66-48)33-60-68(52(7,8)9,39-26-18-12-19-27-39)40-28-20-13-21-29-40/h10-31,41-50,57H,32-33H2,1-9H3/t41-,42-,43-,44+,45-,46+,47-,48+,49+,50+,53-/m1/s1

Standard InChI Key:  UCVUPSIJBDVKII-ZSJDZZTISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA507646

   [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[[(1S,2S,4S,5S,6R,10S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-3-yl] acetate

Molecule Features

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: 965.25

Molecular Weight (Monoisotopic): 964.3885

AlogP: ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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Np Likeness Score: ┄

References

1. Pungitore CR, Ayub MJ, García M, Borkowski EJ, Sosa ME, Ciuffo G, Giordano OS, Tonn CE..  (2004)  Iridoids as allelochemicals and DNA polymerase inhibitors.,  67  (3): [PMID:15043410] [10.1021/np030238b]

Source

Source(1):

• Scientific Literature