Dongbeinine

ID: ALA3786646

PubChem CID: 127031870

Max Phase: Preclinical

Molecular Formula: C27H43NO2

Molecular Weight: 413.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1CC[C@H]2[C@@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1

Standard InChI:  InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16-,17-,18+,19+,20+,21-,22+,23-,24+,25-,27+/m0/s1

Standard InChI Key:  MWBJDDYEYGDWCZ-LZCHMAFYSA-N

Molfile:  

     RDKit          2D

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  2  3  1  0
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 25 26  1  0
  6 27  1  1
  8 28  2  0
  7 29  1  6
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 11 31  1  1
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  3  1  1  1
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 25 37  1  1
 19 38  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA3786646

   ---

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: 413.65

Molecular Weight (Monoisotopic): 413.3294

AlogP: 4.77

#Rotatable Bonds: ┄

Polar Surface Area: 40.54

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.26

CX LogP: 4.30

CX LogD: 1.53

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: 2.57

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