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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:20 UTC
Update Date2019-07-23 06:06:13 UTC
HMDB IDHMDB0030360
Secondary Accession Numbers
  • HMDB30360
Metabolite Identification
Common Name(+)-Aspidospermidine
DescriptionCavipetin B belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Cavipetin B is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563861973
Synonyms
ValueSource
Dehydrodivanillyl alcoholHMDB
AspidospermidineMeSH
Chemical FormulaC19H26N2
Average Molecular Weight282.4231
Monoisotopic Molecular Weight282.209598842
IUPAC Name12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-triene
Traditional Name12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-triene
CAS Registry Number2912-09-6
SMILES
CCC12CCCN3CCC4(C(CC1)NC1=CC=CC=C41)C23
InChI Identifier
InChI=1S/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3
InChI KeyYAAIPCQYJYPITK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentAcyclic diterpenoids
Alternative Parents
Substituents
  • Acyclic diterpenoid
  • Tetracarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point119.5 - 121 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP4.59ALOGPS
logP3.31ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)10.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.27 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity88.02 m³·mol⁻¹ChemAxon
Polarizability34.57 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1090000000-c7bb8d6d49a21a981379Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-753254926ca73b72c086Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-2d7e9eab8bc37eaeec6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-0690000000-716fdd0d3058d52a0b96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-d5dae2723d86ad3781cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-6510ef744feb6b1c41a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbi-1090000000-a528bcd16e1da0dca7d5Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002208
KNApSAcK IDNot Available
Chemspider ID9412441
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11237396
PDB IDNot Available
ChEBI ID544590
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Stevens MM, Ali A, Helliwell S, Schiller LJ, Hansen S: Comparison of two bioassay techniques for assessing the acute toxicity of pesticides to chironomid larvae (Diptera: Chironomidae). J Am Mosq Control Assoc. 2002 Jun;18(2):119-25. [PubMed:12083354 ]
  2. Wang L, Xu K, Bei F, Gao FS: [Effects of bagging on the microenvironment, yield and quality of overwintering tomato]. Ying Yong Sheng Tai Xue Bao. 2007 Apr;18(4):837-42. [PubMed:17615881 ]
  3. Laskowski DA: Physical and chemical properties of pyrethroids. Rev Environ Contam Toxicol. 2002;174:49-170. [PubMed:12132343 ]
  4. Rodriguez MM, Bisset JA, Fernandez D: Levels of insecticide resistance and resistance mechanisms in Aedes aegypti from some Latin American countries. J Am Mosq Control Assoc. 2007 Dec;23(4):420-9. [PubMed:18240518 ]
  5. Ahmad M, Arif MI, Denholm I: High resistance of field populations of the cotton aphid Aphis gossypii Glover (Homoptera: Aphididae) to pyrethroid insecticides in Pakistan. J Econ Entomol. 2003 Jun;96(3):875-8. [PubMed:12852630 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .