ID: ALA2418232

Max Phase: Preclinical

Molecular Formula: C18H24O9

Molecular Weight: 384.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)O[C@@H]2C[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1OC

Standard InChI:  InChI=1S/C18H24O9/c1-24-12-6-9(7-13(25-2)18(12)26-3)4-5-14(20)27-11-8-10(19)15(21)17(23)16(11)22/h4-7,10-11,15-17,19,21-23H,8H2,1-3H3/b5-4+/t10-,11-,15+,16+,17-/m1/s1

Standard InChI Key:  BWHARCCUZJNVRQ-MREZEDAVSA-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: 384.38

Molecular Weight (Monoisotopic): 384.1420

AlogP: -0.52

#Rotatable Bonds: 6

Polar Surface Area: 134.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.62

CX Basic pKa:

CX LogP: -0.53

CX LogD: -0.53

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.38

Np Likeness Score: 1.46

References

1. Rattanangkool E, Kittikhunnatham P, Damsud T, Wacharasindhu S, Phuwapraisirisan P..  (2013)  Quercitylcinnamates, a new series of antidiabetic bioconjugates possessing α-glucosidase inhibition and antioxidant.,  66  [PMID:23811091] [10.1016/j.ejmech.2013.05.047]

Source

Source(1):

• Scientific Literature