ID: ALA5278961

Max Phase: Preclinical

Molecular Formula: C35H34O9

Molecular Weight: 598.65

Representations

Canonical SMILES:  COc1cc(O)c([C@H](/C=C/C[C@H](CCc2ccc(O)cc2)OO)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccc(O)cc1

Standard InChI:  InChI=1S/C35H34O9/c1-43-32-21-31(40)33(35(41)34(32)30(39)20-10-23-7-15-26(37)16-8-23)29(24-11-17-27(38)18-12-24)4-2-3-28(44-42)19-9-22-5-13-25(36)14-6-22/h2,4-8,10-18,20-21,28-29,36-38,40-42H,3,9,19H2,1H3/b4-2+,20-10+/t28-,29-/m1/s1

Standard InChI Key:  YNDQHNXCXMTBTO-HXTQJIEESA-N

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

Properties

Molecular Weight: 598.65

Molecular Weight (Monoisotopic): 598.2203

AlogP: 6.69

#Rotatable Bonds: 13

Polar Surface Area: 156.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.94

CX Basic pKa:

CX LogP: 7.75

CX LogD: 7.14

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.03

Np Likeness Score: 1.40

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