ID: ALA4127208

Max Phase: Preclinical

Molecular Formula: C26H36O9

Molecular Weight: 492.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CC[C@@]23COC(=O)C2=C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]3[C@]1(C)CCc1ccoc1

Standard InChI:  InChI=1S/C26H36O9/c1-14-3-7-26-13-33-23(31)17(26)9-16(34-24-22(30)21(29)20(28)18(11-27)35-24)10-19(26)25(14,2)6-4-15-5-8-32-12-15/h5,8-9,12,14,16,18-22,24,27-30H,3-4,6-7,10-11,13H2,1-2H3/t14-,16-,18-,19-,20-,21+,22-,24-,25-,26-/m1/s1

Standard InChI Key:  ROSSVNHEVRUXGM-UKRQMUJLSA-N

Molecule Features

Natural Product: Yes

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: 492.57

Molecular Weight (Monoisotopic): 492.2359

AlogP: 1.32

#Rotatable Bonds: 6

Polar Surface Area: 138.82

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: 3.02

References

1. Flores-Bocanegra L, González-Andrade M, Bye R, Linares E, Mata R..  (2017)  α-Glucosidase Inhibitors from Salvia circinata.,  80  (5): [PMID:28422509] [10.1021/acs.jnatprod.7b00155]

Source

Source(1):

• Scientific Literature