ID: ALA2269143

Max Phase: Preclinical

Molecular Formula: C20H32O7

Molecular Weight: 384.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CC[C@@]2(O)[C@@H]1[C@H]1O[C@@]3(O)C[C@]2(C)[C@@H]2[C@@H](O)[C@](O)(C(C)(C)O)[C@@]3(C)[C@]12O

Standard InChI:  InChI=1S/C20H32O7/c1-9-6-7-17(23)10(9)13-19(25)11-12(21)20(26,14(2,3)22)16(19,5)18(24,27-13)8-15(11,17)4/h9-13,21-26H,6-8H2,1-5H3/t9-,10+,11+,12-,13-,15-,16-,17-,18+,19-,20+/m1/s1

Standard InChI Key:  DEKVRGVNDKCOTD-ZTDBHHJNSA-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: 384.47

Molecular Weight (Monoisotopic): 384.2148

AlogP: -0.50

#Rotatable Bonds: 1

Polar Surface Area: 130.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.38

CX Basic pKa:

CX LogP: -1.24

CX LogD: -1.24

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.36

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