22R,25R-5alpha-cevane-3beta,20beta-diol-6-one

ID: ALA3787460

PubChem CID: 127031294

Max Phase: Preclinical

Molecular Formula: C27H43NO3

Molecular Weight: 429.65

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)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O

Standard InChI:  InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22+,23-,25-,26-,27+/m1/s1

Standard InChI Key:  IQDIERHFZVCNRZ-YEUIFFHHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3787460

   ---

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: 429.65

Molecular Weight (Monoisotopic): 429.3243

AlogP: 3.89

#Rotatable Bonds: ┄

Polar Surface Area: 60.77

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.86

CX LogP: 3.22

CX LogD: 0.80

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: 2.84

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