Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:27:54 UTC
Updated at2024-09-11 23:27:54 UTC
NP-MRD IDNP0339770
Secondary Accession NumbersNone
Natural Product Identification
Common Name(22R,23R)-22,23-dihydroxycampesterol
Description (22R,23R)-22,23-dihydroxycampesterol was first documented in 2012 (PMID: 22822057). Based on a literature review very few articles have been published on (22R,23R)-22,23-dihydroxycampesterol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H48O3
Average Mass432.6890 Da
Monoisotopic Mass432.36035 Da
IUPAC Name2-{7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-5,6-dimethylheptane-3,4-diol
Traditional Name2-{7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-5,6-dimethylheptane-3,4-diol
CAS Registry NumberNot Available
SMILES
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChI Identifier
InChI=1/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3
InChI KeyUJGZOSZMMQGHPD-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP5.09ChemAxon
pKa (Strongest Acidic)13.66ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity128.04 m³·mol⁻¹ChemAxon
Polarizability52.95 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ohnishi T, Godza B, Watanabe B, Fujioka S, Hategan L, Ide K, Shibata K, Yokota T, Szekeres M, Mizutani M: CYP90A1/CPD, a brassinosteroid biosynthetic cytochrome P450 of Arabidopsis, catalyzes C-3 oxidation. J Biol Chem. 2012 Sep 7;287(37):31551-60. doi: 10.1074/jbc.M112.392720. Epub 2012 Jul 20. [PubMed:22822057 ]