ID: ALA437108

Max Phase: Preclinical

Molecular Formula: C9H17NO4

Molecular Weight: 203.24

Molecule Type: Small molecule

Representations

Synonyms (1): hyacinthacine B7
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@H]1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N21

Standard InChI:  InChI=1S/C9H17NO4/c1-4-2-6(12)7-9(14)8(13)5(3-11)10(4)7/h4-9,11-14H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-/m0/s1

Standard InChI Key:  PIBHCJDPQRCONN-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: 203.24

Molecular Weight (Monoisotopic): 203.1158

AlogP: -2.09

#Rotatable Bonds: 1

Polar Surface Area: 84.16

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.15

CX Basic pKa: 9.01

CX LogP: -2.14

CX LogD: -3.76

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.39

Np Likeness Score: 2.41

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