ID: ALA2071309

Max Phase: Preclinical

Molecular Formula: C10H16O8

Molecular Weight: 264.23

Molecule Type: Small molecule

Representations

Synonyms (1): Goodyeroside
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1

Standard InChI:  InChI=1S/C10H16O8/c11-2-5-7(13)8(14)9(15)10(18-5)17-4-1-6(12)16-3-4/h4-5,7-11,13-15H,1-3H2/t4-,5+,7+,8-,9+,10+/m0/s1

Standard InChI Key:  MQEPWBMWFIVRPS-MBOSOLAWSA-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: 264.23

Molecular Weight (Monoisotopic): 264.0845

AlogP: -2.88

#Rotatable Bonds: 3

Polar Surface Area: 125.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: -2.54

CX LogD: -2.54

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.40

Np Likeness Score: 2.62

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]

2. Song W,Sun Y,Xu L,Sun Y,Li T,Peng P,Lou H.  (2021)  Synthesis of nature product kinsenoside analogues with anti-inflammatory activity.,  29  [PMID:33223464] [10.1016/j.bmc.2020.115854]

Source

Source(1):

• Scientific Literature