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Record Information
Version2.0
Created at2022-04-27 22:06:28 UTC
Updated at2022-04-27 22:06:28 UTC
NP-MRD IDNP0050776
Secondary Accession NumbersNone
Natural Product Identification
Common NameCassaidine
Description2-(Dimethylamino)ethyl 2-[(1R,2E,4aR,4bR,7S,8aR,10S,10aR)-7,10-dihydroxy-1,4b,8,8-tetramethyl-tetradecahydrophenanthren-2-ylidene]acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Cassaidine is found in Erythrophleum guineense , Erythrophleum ivorense, Erythrophleum quincense and Erythrophleum suaveolens. Based on a literature review very few articles have been published on 2-(dimethylamino)ethyl 2-[(1R,2E,4aR,4bR,7S,8aR,10S,10aR)-7,10-dihydroxy-1,4b,8,8-tetramethyl-tetradecahydrophenanthren-2-ylidene]acetate.
Structure
Thumb
Synonyms
ValueSource
2-(Dimethylamino)ethyl 2-[(1R,2E,4ar,4BR,7S,8ar,10S,10ar)-7,10-dihydroxy-1,4b,8,8-tetramethyl-tetradecahydrophenanthren-2-ylidene]acetic acidGenerator
Chemical FormulaC24H41NO4
Average Mass407.5950 Da
Monoisotopic Mass407.30356 Da
IUPAC Name2-(dimethylamino)ethyl 2-[(1R,2E,4aR,4bR,7S,8aR,10S,10aR)-7,10-dihydroxy-1,4b,8,8-tetramethyl-tetradecahydrophenanthren-2-ylidene]acetate
Traditional Name2-(dimethylamino)ethyl [(1R,2E,4aR,4bR,7S,8aR,10S,10aR)-7,10-dihydroxy-1,4b,8,8-tetramethyl-decahydro-1H-phenanthren-2-ylidene]acetate
CAS Registry NumberNot Available
SMILES
C[C@@H]1[C@H]2[C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@H]2CC\C1=C/C(=O)OCCN(C)C
InChI Identifier
InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17+,18-,19-,20-,22+,24+/m0/s1
InChI KeyJKPVSFQJGXEMSU-PYHSSFKMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Erythrophleum guineensePlant
Erythrophleum ivorensePlant
Erythrophleum quincensePlant
Erythrophleum suaveolensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Cassane diterpenoid
  • Phenanthrene
  • Hydrophenanthrene
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Cyclic alcohol
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP2.92ALOGPS
logP3.06ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)19.49ChemAxon
pKa (Strongest Basic)8.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity116.19 m³·mol⁻¹ChemAxon
Polarizability48.13 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 Compound162959779
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available