ID: ALA505243

Max Phase: Preclinical

Molecular Formula: C34H42O13

Molecular Weight: 658.70

Molecule Type: Small molecule

Representations

Synonyms (1): Rohitiukin
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@]3(C)COC(=O)C[C@H]23)[C@@H](OC=O)[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@@H](c3ccoc3)CC(=O)[C@@]12O

Standard InChI:  InChI=1S/C34H42O13/c1-17(2)10-26(39)46-30-29(44-16-35)28(18(3)34(41)23(37)11-21(33(30,34)7)20-8-9-42-14-20)32(6)22-12-25(38)43-15-31(22,5)47-27(40)13-24(32)45-19(4)36/h8-9,14,16-17,21-22,24,28-30,41H,3,10-13,15H2,1-2,4-7H3/t21-,22+,24+,28+,29-,30+,31-,32-,33-,34+/m1/s1

Standard InChI Key:  BGIQNWKPRGQOMD-PPSVOAGPSA-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: 658.70

Molecular Weight (Monoisotopic): 658.2625

AlogP: 2.97

#Rotatable Bonds: 8

Polar Surface Area: 181.94

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.10

CX Basic pKa:

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.19

Np Likeness Score: 2.94

References

1. Lidert Z, Taylor DAH, Thirugnanam M.  (1985)  Insect Antifeedant Activity of Four Prieurianin-Type Limonoids,  48  (5): [10.1021/np50041a029]

Source

Source(1):

• Scientific Literature