Np mrd loader

Record Information
Version2.0
Created at2022-03-17 20:31:22 UTC
Updated at2022-03-17 20:31:22 UTC
NP-MRD IDNP0046899
Secondary Accession NumbersNone
Natural Product Identification
Common Name25-Hydroxy-24-methoxycycloartanol
Description25-Hydroxy-24-methoxycycloartanol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 25-Hydroxy-24-methoxycycloartanol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H52O3
Average Mass460.7321 Da
Monoisotopic Mass460.39165 Da
IUPAC Name(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
Traditional Name(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(OC)C(C)O)CC[C@H](O)C3(C)C
InChI Identifier
InChI=1S/C30H52O3/c1-19(8-9-22(33-7)20(2)31)21-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)5/h19-25,31-32H,8-18H2,1-7H3/t19-,20?,21-,22?,23+,24+,25+,27-,28+,29-,30+/m1/s1
InChI KeyKCKYABDSAUPMLI-XUDURKDJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Oryza sativaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCycloartanols and derivatives
Direct ParentCycloartanols and derivatives
Alternative Parents
Substituents
  • Cycloartanol-skeleton
  • Triterpenoid
  • Cycloartane-skeleton
  • 25-hydroxysteroid
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • 3-hydroxysteroid
  • 3-beta-hydroxysteroid
  • Hydroxysteroid
  • Fatty alcohol
  • Fatty acyl
  • Cyclic alcohol
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • 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
logP5.29ALOGPS
logP5.77ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)14.51ChemAxon
pKa (Strongest Basic)-0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity134.49 m³·mol⁻¹ChemAxon
Polarizability57.1 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006390
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 ReferencesNot Available