6'-O-trityl loganin

ID: ALA2238091

Chembl Id: CHEMBL2238091

PubChem CID: 76311846

Max Phase: Preclinical

Molecular Formula: C36H40O10

Molecular Weight: 632.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12

Standard InChI:  InChI=1S/C36H40O10/c1-21-27(37)18-25-26(33(41)42-2)19-43-34(29(21)25)46-35-32(40)31(39)30(38)28(45-35)20-44-36(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,21,25,27-32,34-35,37-40H,18,20H2,1-2H3/t21-,25+,27-,28+,29+,30+,31-,32+,34-,35-/m0/s1

Standard InChI Key:  CQODCQQDRHYARY-JQHSGQRPSA-N

Alternative Forms

1. Parent:

   

   ALA2238091

   6'-O-TRITYL LOGANIN

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: 632.71

Molecular Weight (Monoisotopic): 632.2621

AlogP: 2.87

#Rotatable Bonds: 9

Polar Surface Area: 144.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.21

CX Basic pKa: ┄

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.21

Np Likeness Score: 1.49

References

1. Khan M, Garg A, Srivastava SK, Darokar MP.  (2012)  A cytotoxic agent from Strychnos nux-vomica and biological evaluation of its modified analogues,  21  (10): [10.1007/s00044-011-9832-9]

Source

Source(1):

• Scientific Literature