CNP0580098.0

p-O-Desmethyl Verapamil

Created on · Last update on

NPLikeness
NP Likeness Score: The likelihood of the compound to be a natural product, ranges from -5 (less likely) to 5 (very likely).
0.14
Annotation Level
★ ★ ★ ☆ ☆
Mol. Weight
440.26751
Mol. Formula
C26H36N2O4

Representations

Molecular details

COCONUT id
CNP0580098.0
Name
p-O-Desmethyl Verapamil
IUPAC name
2-(3,4-dimethoxyphenyl)-5-[2-(4-hydroxy-3-methoxy-phenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile
InChI
InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28(3)15-12-20-8-10-22(29)24(16-20)31-5/h8-11,16-17,19,29H,7,12-15H2,1-6H3
InChIKey
CAAKRPRWCVWYAO-UHFFFAOYSA-N
Canonical SMILES (RDKit)
COC1=CC(CCN(C)CCCC(C#N)(C2=CC=C(OC)C(OC)=C2)C(C)C)=CC=C1O
Murcko Framework
c1ccc(cc1)CCNCCCCc2ccccc2
Synonyms
  • 77326-93-3
  • N-Desmethylverapamil
  • 2-(3,4-dimethoxyphenyl)-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
  • 2-(3,4-Dimethoxyphenyl)-5-((4-hydroxy-3-methoxyphenethyl)(methyl)amino)-2-isopropylpentanenitrile
  • SCHEMBL8144171
  • DTXSID90893327
  • AKOS027326776
  • CS-0165355
  • NS00006545
  • 2-(3,4-Dimethoxyphenyl)-5-((4-hydroxy-3-methoxyphenethyl)(methyl)amino)-2-isopropylpentanenitrile (Verapamil Impurity pound(c)
CAS
  • 77326-93-3

Chemical classification

NP Classification

References

Citations

No citations

Collections

GNPS (Global Natural Products Social Molecular Networking)

The Global Natural Products Social Molecular Networking (GNPS) dataset consists of raw, processed, and identified tandem mass spectrometry (MS/MS) data from natural products. This comprehensive dataset supports the study and characterization of the diverse chemistries present in natural products, which have significant potential for biotechnology and medicine. The data include various spectra that facilitate the identification and analysis of natural compounds.

10.71606/coconut.cnpc0016

Supernatural3

SuperNatural 3.0 is a freely accessible database of natural products and their derivatives, offering a comprehensive resource for researchers and professionals in various fields. Natural products, which are chemical compounds produced by living organisms, have been integral to medicine and healing for millennia and continue to be a crucial source of potential therapeutic agents. The database provides detailed structural and physicochemical information on a vast array of natural compounds, along with data on pathways, mechanisms of action, toxicity, and vendor information where available. SuperNatural 3.0 also includes predictions for drug-like chemical spaces targeting specific diseases and body systems, enhancing its utility in drug discovery efforts. Additionally, the database incorporates predictions for potential sweetness profiles of compounds, addressing the growing demand for natural food ingredients. This valuable resource is available without any registration requirements, facilitating easy access for users worldwide via the provided web address. License: No Licensing information (Cite paper).

10.71606/coconut.cnpc0063

Molecular Properties

  • Mol. Formula : C26H36N2O4
  • Mol. Weight 440.26751
  • Total atom number : 68
  • Heavy atom number : 32
  • Aromatic Ring Count : 2
  • Rotatable Bond count : 12
  • Minimal number of rings : 2
  • Formal Charge : 68
  • Contains Sugar : False
  • Contains Ring Sugars : False
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 0.14
  • Alogp : 4.79
  • TopoPSA : 74.95
  • Fsp3 : 0.50
  • Hydrogen Bond Acceptor Count : 6
  • Hydrogen Bond Donor Count : 1
  • Lipinski Hydrogen Bond Acceptor Count : 6
  • Lipinski Hydrogen Bond Donor Count : 1
  • Lipinski RO5 Violations : 0
2D
p-O-Desmethyl Verapamil
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D

Contributors

1
COCONUT Curator
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