ID: ALA2271739

Max Phase: Preclinical

Molecular Formula: C39H44O10

Molecular Weight: 672.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(\C)OC(=O)[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H]([C@H](C(=O)OC)C(=O)Oc2ccccc2)C1(C)C

Standard InChI:  InChI=1S/C39H44O10/c1-8-21(2)47-36(44)30-25-18-24-26(14-16-38(5)27(24)19-28(40)49-33(38)22-15-17-46-20-22)39(6,32(25)41)31(37(30,3)4)29(34(42)45-7)35(43)48-23-12-10-9-11-13-23/h8-13,15,17-18,20,25-27,29-31,33H,14,16,19H2,1-7H3/b21-8+/t25-,26-,27-,29+,30-,31-,33-,38+,39+/m0/s1

Standard InChI Key:  CHECJGSNOVUVPH-IYWYQCTNSA-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: 672.77

Molecular Weight (Monoisotopic): 672.2934

AlogP: 6.57

#Rotatable Bonds: 7

Polar Surface Area: 135.41

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.03

CX LogD: 6.03

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.08

Np Likeness Score: 1.73

References

1. Fowles R, Mootoo B, Ramsewak R, Khan A, Ramsubhag A, Reynolds W, Nair M..  (2010)  Identification of new limonoids from Swietenia and their biological activity against insects.,  66  (12): [PMID:20799251] [10.1002/ps.2013]

Source

Source(1):

• Scientific Literature