Norpinguisone

ID: ALA5287579

Max Phase: Preclinical

Molecular Formula: C13H16O2

Molecular Weight: 204.27

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2C(=O)c3ccoc3C[C@@]12C

Standard InChI:  InChI=1S/C13H16O2/c1-8-3-4-10-12(14)9-5-6-15-11(9)7-13(8,10)2/h5-6,8,10H,3-4,7H2,1-2H3/t8-,10+,13+/m1/s1

Standard InChI Key:  SVKFQPIEJUCJEM-DVYJOKAKSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   12.7485   -7.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1931   -8.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792   -7.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7609   -8.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1931   -7.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792   -8.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718   -8.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9698   -7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9593   -7.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4833   -8.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9698   -8.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792   -6.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583   -8.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1806   -9.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2328   -9.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1806   -6.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0
  3  1  1  0
  4  1  2  0
  5  3  1  0
  6  4  1  0
  7  4  1  0
  8  5  1  0
  9  1  1  0
 10  9  2  0
 11  2  1  0
 12  3  2  0
 13  8  1  0
  2 14  1  1
 11 15  1  1
  5 16  1  1
  7 10  1  0
  2  5  1  0
 13 11  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5287579

    ---

Associated Targets(non-human)

RAW264.7 (28094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 204.27Molecular Weight (Monoisotopic): 204.1150AlogP: 3.07#Rotatable Bonds:
Polar Surface Area: 30.21Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.58CX LogD: 2.58
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.65Np Likeness Score: 2.49

References

1. Asakawa Y, Ludwiczuk A..  (2018)  Chemical Constituents of Bryophytes: Structures and Biological Activity.,  81  (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046]

Source