ID: ALA2288866

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(=CC[C@H]3C3=CCOC3=O)[C@]12C

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

Standard InChI Key:  FENHDBVHIMEZFZ-NCQSUENPSA-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: 3.93

#Rotatable Bonds: 2

Polar Surface Area: 89.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.23

CX Basic pKa:

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: 3.73

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