Lycosquarrine C

ID: ALA4742952

PubChem CID: 162646139

Max Phase: Preclinical

Molecular Formula: C25H33NO5

Molecular Weight: 427.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1C[C@@]23[C@H]4CCCN2CC[C@H]2O[C@]23[C@H](C[C@@H]4OC(=O)CCc2ccc(O)cc2)[C@@H]1O

Standard InChI:  InChI=1S/C25H33NO5/c1-15-14-24-18-3-2-11-26(24)12-10-21-25(24,31-21)19(23(15)29)13-20(18)30-22(28)9-6-16-4-7-17(27)8-5-16/h4-5,7-8,15,18-21,23,27,29H,2-3,6,9-14H2,1H3/t15-,18-,19+,20-,21+,23+,24-,25+/m0/s1

Standard InChI Key:  GULIPKAZXQFEMZ-SKVMYEKZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4742952

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 427.54

Molecular Weight (Monoisotopic): 427.2359

AlogP: 2.65

#Rotatable Bonds: 4

Polar Surface Area: 82.53

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.69

CX Basic pKa: 9.05

CX LogP: 1.84

CX LogD: 0.56

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: 1.81

References

1. Zhu X,Xia D,Zhou Z,Xie S,Shi Z,Chen G,Wang L,Pan K.  (2020)  Lycosquarrines A-R, Lycopodium Alkaloids from Phlegmariurus squarrosus.,  83  (10): [PMID:32941036] [10.1021/acs.jnatprod.9b00815]

Source

Source(1):

• Scientific Literature