22R,25S-5alpha-cevane-20alpha-hydroxy-6-one-3-O-beta-D-glucoside

ID: ALA3786052

PubChem CID: 127031295

Max Phase: Preclinical

Molecular Formula: C33H53NO8

Molecular Weight: 591.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1CC[C@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@@]2(C)O

Standard InChI:  InChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3/t16-,17-,18+,19+,20-,21-,22-,23-,24+,26+,27+,28+,29-,30+,31+,32+,33+/m0/s1

Standard InChI Key:  DHQFYEJMFMYGCV-NMDIPQQOSA-N

Molfile:  

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Alternative Forms

1. Parent:

   

   ALA3786052

   ---

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

Calculated Properties

Molecular Weight: 591.79

Molecular Weight (Monoisotopic): 591.3771

AlogP: 1.71

#Rotatable Bonds: 3

Polar Surface Area: 139.92

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.21

CX Basic pKa: 9.86

CX LogP: 1.45

CX LogD: -0.97

Aromatic Rings: ┄

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: 2.82

References

1. Li Y, Yili A, Li J, Muhamat A, Aisa HA..  (2016)  New isosteroidal alkaloids with tracheal relaxant effect from the bulbs of Fritillaria pallidiflora Schrenk.,  26  (8): [PMID:26965859] [10.1016/j.bmcl.2016.03.001]

Source

Source(1):

• Scientific Literature