ID: ALA2269404

Max Phase: Preclinical

Molecular Formula: C36H46O13

Molecular Weight: 686.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)C(O)C(C)C)[C@H]3O[C@]132

Standard InChI:  InChI=1S/C36H46O13/c1-15(2)25(39)31(41)46-28-24(18-9-10-43-13-18)35(8)29(47-32(42)26(40)16(3)4)27-23(17(5)36(35)30(28)49-36)34(7)19-11-21(37)44-14-33(19,6)48-22(38)12-20(34)45-27/h9-10,13,15-16,19-20,23-30,39-40H,5,11-12,14H2,1-4,6-8H3/t19-,20-,23+,24+,25?,26?,27+,28+,29-,30+,33-,34+,35+,36+/m0/s1

Standard InChI Key:  BYCBCUVQJKMXIR-QZFMVPHCSA-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: 686.75

Molecular Weight (Monoisotopic): 686.2938

AlogP: 2.61

#Rotatable Bonds: 7

Polar Surface Area: 180.56

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.19

CX Basic pKa:

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.19

Np Likeness Score: 2.51

References

1. Luo X, Wu S, Wu D, Ma Y, Qi S.  (2002)  Novel antifeeding limonoids from Dysoxylum hainanense,  58  (39): [10.1016/S0040-4020(02)00944-4]

Source

Source(1):

• Scientific Literature