ID: ALA2071306

Max Phase: Preclinical

Molecular Formula: C19H22O11

Molecular Weight: 426.37

Molecule Type: Small molecule

Representations

Synonyms (1): 6'-Ocaffeoylgoodyeroside
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](O[C@@H]2COC(=O)C2)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C19H22O11/c20-11-3-1-9(5-12(11)21)2-4-14(22)28-8-13-16(24)17(25)18(26)19(30-13)29-10-6-15(23)27-7-10/h1-5,10,13,16-21,24-26H,6-8H2/b4-2+/t10-,13+,16+,17-,18+,19+/m0/s1

Standard InChI Key:  CYEFUTNNSBRMEB-ICCSCHITSA-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: 426.37

Molecular Weight (Monoisotopic): 426.1162

AlogP: -1.21

#Rotatable Bonds: 6

Polar Surface Area: 172.21

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.21

CX Basic pKa:

CX LogP: -0.11

CX LogD: -0.12

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.21

Np Likeness Score: 2.00

References

1. Muhammad A, Guerrero-Analco JA, Martineau LC, Musallam L, Madiraju P, Nachar A, Saleem A, Haddad PS, Arnason JT..  (2012)  Antidiabetic compounds from Sarracenia purpurea used traditionally by the Eeyou Istchee Cree First Nation.,  75  (7): [PMID:22738356] [10.1021/np3001317]

Source

Source(1):

• Scientific Literature