ID: ALA4090471

Max Phase: Preclinical

Molecular Formula: C42H50O10

Molecular Weight: 714.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@H]3O[C@H](C)[C@]5(OC(=O)/C=C/c6ccccc6)CC[C@@]4(O)[C@]35C)C2)cc(OC)c1OC

Standard InChI:  InChI=1S/C42H50O10/c1-26-41(52-36(44)15-12-27-10-8-7-9-11-27)20-21-42(46)39(41,3)34(50-26)25-33-38(2)18-17-30(24-29(38)16-19-40(33,42)45)51-35(43)14-13-28-22-31(47-4)37(49-6)32(23-28)48-5/h7-16,22-23,26,30,33-34,45-46H,17-21,24-25H2,1-6H3/b14-13+,15-12+/t26-,30+,33-,34-,38+,39-,40+,41-,42-/m1/s1

Standard InChI Key:  JGSUJMBXYGSRGF-VOESOFMGSA-N

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

Properties

Molecular Weight: 714.85

Molecular Weight (Monoisotopic): 714.3404

AlogP: 6.22

#Rotatable Bonds: 9

Polar Surface Area: 129.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.96

CX Basic pKa:

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.18

Np Likeness Score: 1.80

References

1. Huang LJ, Chen SR, Yuan CM, Gu W, Guo BJ, Wang YT, Wang Y, Hao XJ..  (2017)  C21-steroidal pregnane sapogenins and their derivatives as anti-inflammatory agents.,  25  (13): [PMID:28506585] [10.1016/j.bmc.2017.04.045]

Source

Source(1):

• Scientific Literature