ID: ALA3317881

Max Phase: Preclinical

Molecular Formula: C26H40O9

Molecular Weight: 496.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(C)(CC/C=C(\C)C(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C26H40O9/c1-8-25(6,14-10-12-16(3)22(29)30)34-21-18(5)33-24(20(28)19(21)27)35-26(7,9-2)15-11-13-17(4)23(31)32/h8-9,12-13,18-21,24,27-28H,1-2,10-11,14-15H2,3-7H3,(H,29,30)(H,31,32)/b16-12+,17-13+/t18-,19-,20+,21-,24-,25?,26?/m0/s1

Standard InChI Key:  SJWYHZLOBXFSAN-UZMJDOMCSA-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: 496.60

Molecular Weight (Monoisotopic): 496.2672

AlogP: 3.37

#Rotatable Bonds: 14

Polar Surface Area: 142.75

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.86

CX Basic pKa:

CX LogP: 4.12

CX LogD: -2.01

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: 1.74

References

1. Jelassi A, Zardi-Bergaoui A, Ben Nejma A, Belaiba M, Bouajila J, Ben Jannet H..  (2014)  Two new unusual monoterpene acid glycosides from Acacia cyclops with potential cytotoxic activity.,  24  (16): [PMID:25082124] [10.1016/j.bmcl.2014.06.075]

Source

Source(1):

• Scientific Literature