ID: ALA2269141

Max Phase: Preclinical

Molecular Formula: C26H42O12

Molecular Weight: 546.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(O)[C@H](O)[C@@H]2[C@@]3(O)[C@@H]4O[C@@](O)(C[C@@]2(C)[C@@]2(O)CC[C@@H](C)[C@@H]42)[C@]31C

Standard InChI:  InChI=1S/C26H42O12/c1-10-5-6-23(32)13(10)19-26(35)17-18(31)25(34,22(26,4)24(33,38-19)9-21(17,23)3)11(2)8-36-20-16(30)15(29)14(28)12(7-27)37-20/h10-20,27-35H,5-9H2,1-4H3/t10-,11?,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+,23-,24+,25-,26-/m1/s1

Standard InChI Key:  IRVIMTNNCPKYIG-DMUJUQFVSA-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: 546.61

Molecular Weight (Monoisotopic): 546.2676

AlogP: -2.81

#Rotatable Bonds: 5

Polar Surface Area: 209.76

Molecular Species: NEUTRAL

HBA: 12

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.37

CX Basic pKa:

CX LogP: -3.17

CX LogD: -3.17

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: 2.53

References

1. Chai X, Bai C, Shi H, Xu Z, Ren H, Li F, Lu Y, Song Y, Tu P.  (2008)  Six insecticidal isoryanodane diterpenoids from the bark and twigs of Itoa orientalis,  64  (24): [10.1016/j.tet.2008.04.022]

Source

Source(1):

• Scientific Literature