ID: ALA2268555

Max Phase: Preclinical

Molecular Formula: C26H33NO12

Molecular Weight: 551.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C\C(=O)O[C@@H]2[C@@H](O[C@@H]3C[C@H](OC)[C@H](OC)[C@@H](O)/C3=C/C#N)O[C@@H](CO)[C@H](O)[C@H]2O)ccc1O

Standard InChI:  InChI=1S/C26H33NO12/c1-34-17-10-13(4-6-15(17)29)5-7-20(30)39-25-23(33)22(32)19(12-28)38-26(25)37-16-11-18(35-2)24(36-3)21(31)14(16)8-9-27/h4-8,10,16,18-19,21-26,28-29,31-33H,11-12H2,1-3H3/b7-5-,14-8+/t16-,18+,19+,21+,22+,23-,24+,25+,26+/m1/s1

Standard InChI Key:  GWXJMPVVJCHQIB-IPYUFBMVSA-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: 551.55

Molecular Weight (Monoisotopic): 551.2003

AlogP: -0.61

#Rotatable Bonds: 9

Polar Surface Area: 197.39

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.87

CX Basic pKa:

CX LogP: -0.34

CX LogD: -0.34

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.15

Np Likeness Score: 2.03

References

1. Abbassy MA, Abdelgaleil SAM, Belal ASH, Abdel Rasoula MAA..  (2007)  Insecticidal, antifeedant and antifungal activities of two glucosides isolated from the seeds of Simmondsia chinensis,  26  (3): [10.1016/j.indcrop.2007.04.005]

Source

Source(1):

• Scientific Literature