ID: ALA2288867

Max Phase: Preclinical

Molecular Formula: C28H36O6

Molecular Weight: 468.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]12C

Standard InChI:  InChI=1S/C28H36O6/c1-15(29)33-23-21(31)22-24(2,3)19(30)8-10-25(22,4)18-7-11-26(5)17(16-9-12-32-14-16)13-20-28(26,34-20)27(18,23)6/h8-10,12,14,17-18,20-23,31H,7,11,13H2,1-6H3/t17-,18+,20+,21+,22-,23+,25+,26-,27-,28+/m0/s1

Standard InChI Key:  MDSOLYLVXRNZBK-RFUZAODLSA-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: 468.59

Molecular Weight (Monoisotopic): 468.2512

AlogP: 4.42

#Rotatable Bonds: 2

Polar Surface Area: 89.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.85

CX Basic pKa:

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.51

Np Likeness Score: 3.69

References

1. Suresh G, Gopalakrishnan G, Wesley SD, Pradeep Singh ND, Malathi R, Rajan SS..  (2002)  Insect antifeedant activity of tetranortriterpenoids from the Rutales. A perusal of structural relations.,  50  (16): [PMID:12137465] [10.1021/jf025534t]

Source

Source(1):

• Scientific Literature