ID: ALA226683

Max Phase: Preclinical

Molecular Formula: C9H17NO5

Molecular Weight: 219.24

Molecule Type: Small molecule

Representations

Synonyms (1): hyacinthacine C3
Synonyms from Alternative Forms(1):

Canonical SMILES:  OC[C@@H]1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12

Standard InChI:  InChI=1S/C9H17NO5/c11-2-4-1-6(13)7-9(15)8(14)5(3-12)10(4)7/h4-9,11-15H,1-3H2/t4-,5+,6+,7+,8+,9-/m0/s1

Standard InChI Key:  FKQQQROPNALGDM-ZLFMKPOPSA-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: 219.24

Molecular Weight (Monoisotopic): 219.1107

AlogP: -3.12

#Rotatable Bonds: 2

Polar Surface Area: 104.39

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.15

CX Basic pKa: 8.54

CX LogP: -3.18

CX LogD: -4.35

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.34

Np Likeness Score: 2.27

References

1. Kato A, Kato N, Adachi I, Hollinshead J, Fleet GW, Kuriyama C, Ikeda K, Asano N, Nash RJ..  (2007)  Isolation of glycosidase-inhibiting hyacinthacines and related alkaloids from Scilla socialis.,  70  (6): [PMID:17536859] [10.1021/np0700826]

Source

Source(1):

• Scientific Literature