Np mrd loader

Record Information
Version2.0
Created at2022-09-02 14:11:19 UTC
Updated at2022-09-02 14:11:19 UTC
NP-MRD IDNP0156909
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-[1,4a,4b,6a,9,9-hexamethyl-2-(prop-1-en-2-yl)-3,4,5,6,7,8,10b,11,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid
Description3-[1,4A,4b,6a,9,9-hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10b,11,12,12a-hexadecahydrochrysen-1-yl]propanoic acid belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone. 3-[1,4a,4b,6a,9,9-hexamethyl-2-(prop-1-en-2-yl)-3,4,5,6,7,8,10b,11,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid is found in Euphorbia chamaesyce and Vahlia capensis. 3-[1,4A,4b,6a,9,9-hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10b,11,12,12a-hexadecahydrochrysen-1-yl]propanoic acid is a weakly acidic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
3-[1,4a,4b,6a,9,9-Hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10b,11,12,12a-hexadecahydrochrysen-1-yl]propanoateGenerator
Chemical FormulaC30H48O2
Average Mass440.7120 Da
Monoisotopic Mass440.36543 Da
IUPAC Name3-[1,4a,4b,6a,9,9-hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10b,11,12,12a-hexadecahydrochrysen-1-yl]propanoic acid
Traditional Name3-[1,4a,4b,6a,9,9-hexamethyl-2-(prop-1-en-2-yl)-3,4,5,6,7,8,10b,11,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(=C)C1CCC2(C)C(CCC3C4=CC(C)(C)CCC4(C)CCC23C)C1(C)CCC(O)=O
InChI Identifier
InChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h19,21-22,24H,1,9-18H2,2-8H3,(H,31,32)
InChI KeyJWLBCLQJRRIXIW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Euphorbia chamaesyceLOTUS Database
Vahlia capensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid acids
Direct ParentSteroid acids
Alternative Parents
Substituents
  • Steroid acid
  • Sesquiterpenoid
  • Carbocyclic fatty acid
  • Fatty acyl
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP7.75ALOGPS
logP7.57ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)4.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity133.76 m³·mol⁻¹ChemAxon
Polarizability54.34 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]