(3R,5S,E)-7-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)hept-1-ene-3,5-diol

ID: ALA5279368

Max Phase: Preclinical

Molecular Formula: C24H32O7

Molecular Weight: 432.51

Names and Identifiers

Canonical SMILES:  COc1ccc(CC[C@H](O)C[C@@H](O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C24H32O7/c1-27-20-11-8-16(12-21(20)28-2)6-9-18(25)15-19(26)10-7-17-13-22(29-3)24(31-5)23(14-17)30-4/h7-8,10-14,18-19,25-26H,6,9,15H2,1-5H3/b10-7+/t18-,19-/m0/s1

Standard InChI Key:  CEMSFXMWZYRLOI-RJHNKFTKSA-N

Molfile:  

 
     RDKit          2D

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  1 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5279368

   ---

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: 432.51

Molecular Weight (Monoisotopic): 432.2148

AlogP: 3.49

#Rotatable Bonds: 12

Polar Surface Area: 86.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: 0.86

References

1. Vanucci-Bacqué C, Bedos-Belval F..  (2021)  Anti-inflammatory activity of naturally occuring diarylheptanoids - A review.,  31  [PMID:33422907] [10.1016/j.bmc.2020.115971]

Source

Source(1):

• Scientific Literature