Raubasine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Raubasine
DrugBank Accession Number
DB15949
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 352.434
Monoisotopic: 352.178692641
Chemical Formula
C21H24N2O3
Synonyms
  • Ajmalicin
  • Circolene
  • delta-Yohimbine
  • Hydrosarpan
External IDs
  • 207-589-5
  • NSC-72133

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
4QJL8OX71Z
CAS number
483-04-5
InChI Key
GRTOGORTSDXSFK-XJTZBENFSA-N
InChI
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
IUPAC Name
methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
SMILES
[H][C@]12CN3CCC4=C(NC5=CC=CC=C45)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC

References

General References
Not Available
KEGG Compound
C09024
ChemSpider
390541
RxNav
17205
ChEBI
2524
ChEMBL
CHEMBL123325
ZINC
ZINC000053147422
PDBe Ligand
AJN
Wikipedia
Ajmalicine
PDB Entries
4wnt

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.102 mg/mLALOGPS
logP3.41ALOGPS
logP2.55Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)16.37Chemaxon
pKa (Strongest Basic)7.43Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.56 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity99.84 m3·mol-1Chemaxon
Polarizability39.88 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-420c67c2d8ac8f2a1ef4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-e47f827a3ce864a5d8ad
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0049000000-7275c406e7eacc9da1f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0039000000-e49fe852f38138e6661f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ri-0931000000-e912521fac291835dbe1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fr6-1494000000-7db2147e861115219eb2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.525019
predicted
DarkChem Lite v0.1.0
[M-H]-181.78943
predicted
DeepCCS 1.0 (2019)
[M+H]+191.729019
predicted
DarkChem Lite v0.1.0
[M+H]+184.185
predicted
DeepCCS 1.0 (2019)
[M+Na]+191.163019
predicted
DarkChem Lite v0.1.0
[M+Na]+190.09752
predicted
DeepCCS 1.0 (2019)

Drug created at November 26, 2020 16:43 / Updated at November 27, 2020 19:17