3,5-Disulfate-4'-tert-butyldimethylsilyl resveratrol

ID: ALA5187313

PubChem CID: 168282730

Max Phase: Preclinical

Molecular Formula: C20H26O9S2Si

Molecular Weight: 502.64

Names and Identifiers

Canonical SMILES:  CC(C)(C)[Si](C)(C)Oc1ccc(/C=C/c2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)cc1

Standard InChI:  InChI=1S/C20H26O9S2Si/c1-20(2,3)32(4,5)29-17-10-8-15(9-11-17)6-7-16-12-18(27-30(21,22)23)14-19(13-16)28-31(24,25)26/h6-14H,1-5H3,(H,21,22,23)(H,24,25,26)/b7-6+

Standard InChI Key:  AKWQUQCYLWZRJN-VOTSOKGWSA-N

Molfile:  

 
     RDKit          2D

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   -2.1419   -1.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -2.0581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1429    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    1.6465    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
    4.2866    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    2.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585    0.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    0.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.4127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002   -0.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753   -0.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5187313

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 502.64

Molecular Weight (Monoisotopic): 502.0788

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Cebrián R, Li Q, Peñalver P, Belmonte-Reche E, Andrés-Bilbao M, Lucas R, de Paz MV, Kuipers OP, Morales JC..  (2022)  Chemically Tuning Resveratrol for the Effective Killing of Gram-Positive Pathogens.,  85  (6.0): [PMID:35621995] [10.1021/acs.jnatprod.1c01107]

Source

Source(1):

• Scientific Literature