ID: ALA522570

Max Phase: Preclinical

Molecular Formula: C19H35NO14

Molecular Weight: 501.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H35NO14/c21-2-1-6-16(10(25)7(3-22)20-6)33-19-15(30)17(12(27)9(5-24)32-19)34-18-14(29)13(28)11(26)8(4-23)31-18/h6-30H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17+,18+,19+/m1/s1

Standard InChI Key:  VQRBHGFKZAPWHE-LTHFBJLESA-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: 501.48

Molecular Weight (Monoisotopic): 501.2058

AlogP: -6.93

#Rotatable Bonds: 9

Polar Surface Area: 251.25

Molecular Species: BASE

HBA: 15

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.93

CX Basic pKa: 9.06

CX LogP: -6.37

CX LogD: -8.03

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.14

Np Likeness Score: 1.70

References

1. Yamashita T, Yasuda K, Kizu H, Kameda Y, Watson AA, Nash RJ, Fleet GW, Asano N..  (2002)  New polyhydroxylated pyrrolidine, piperidine, and pyrrolizidine alkaloids from Scilla sibirica.,  65  (12): [PMID:12502331] [10.1021/np020296h]

Source

Source(1):

• Scientific Literature