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Record Information
Version2.0
Created at2022-09-06 22:37:56 UTC
Updated at2022-09-06 22:37:56 UTC
NP-MRD IDNP0239113
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3s)-10-methoxy-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazole
Description(3S)-10-methoxy-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. (3s)-10-methoxy-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazole is found in Murraya euchrestifolia. Based on a literature review very few articles have been published on (3S)-10-methoxy-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H27NO2
Average Mass361.4850 Da
Monoisotopic Mass361.20418 Da
IUPAC Name(5S)-15-methoxy-5,13-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene
Traditional Name(5S)-15-methoxy-5,13-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene
CAS Registry NumberNot Available
SMILES
COC1=CC(C)=CC2=C1NC1=C2C=CC2=C1C=C[C@](C)(CCC=C(C)C)O2
InChI Identifier
InChI=1S/C24H27NO2/c1-15(2)7-6-11-24(4)12-10-18-20(27-24)9-8-17-19-13-16(3)14-21(26-5)23(19)25-22(17)18/h7-10,12-14,25H,6,11H2,1-5H3/t24-/m0/s1
InChI KeyKCBYFAZPOQMQLQ-DEOSSOPVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Murraya euchrestifoliaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Benzopyran
  • 1-benzopyran
  • Indole
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Ether
  • Oxacycle
  • Azacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.08ChemAxon
pKa (Strongest Acidic)13.68ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area34.25 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity113.1 m³·mol⁻¹ChemAxon
Polarizability42.63 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163195239
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]