ID: ALA2288876

Max Phase: Preclinical

Molecular Formula: C32H42O10

Molecular Weight: 586.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(\C)C(=O)O[C@H]1C[C@@H](O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=CC(O)OC6=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32

Standard InChI:  InChI=1S/C32H42O10/c1-8-14(2)28(36)41-21-12-20(33)30(4)13-39-25-26(30)31(21,5)19(11-22(34)38-7)32(6)24-15(3)16(9-18(24)40-27(25)32)17-10-23(35)42-29(17)37/h8,10,16,18-21,23,25-27,33,35H,9,11-13H2,1-7H3/b14-8+/t16-,18-,19-,20-,21+,23?,25-,26+,27-,30-,31+,32-/m1/s1

Standard InChI Key:  XXNRCIYKNVWIRZ-CACFRWDFSA-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: 586.68

Molecular Weight (Monoisotopic): 586.2778

AlogP: 2.76

#Rotatable Bonds: 5

Polar Surface Area: 137.82

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.82

CX Basic pKa:

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: 3.50

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