Np mrd loader

Record Information
Version2.0
Created at2022-09-08 23:51:11 UTC
Updated at2022-09-08 23:51:11 UTC
NP-MRD IDNP0275938
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,2r,4as,4bs,7r,9s,10as)-1-(hydroxymethyl)-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-2,9-diol
DescriptionRubescensin P belongs to the class of organic compounds known as 6-hydroxysteroids. These are steroids carrying a hydroxyl group at the 6-position of the steroid backbone. (1s,2r,4as,4bs,7r,9s,10as)-1-(hydroxymethyl)-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-2,9-diol is found in Isodon parvifolius and Isodon rubescens. Based on a literature review very few articles have been published on Rubescensin P.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H34O4
Average Mass338.4880 Da
Monoisotopic Mass338.24571 Da
IUPAC Name(1S,2R,4aS,4bS,7R,9S,10aS)-1-(hydroxymethyl)-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,9-diol
Traditional Name(1S,2R,4aS,4bS,7R,9S,10aS)-1-(hydroxymethyl)-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-2,9-diol
CAS Registry NumberNot Available
SMILES
CC(CO)[C@@H]1CC[C@@H]2C(=C1)[C@@H](O)C[C@@H]1[C@@](C)(CO)[C@H](O)CC[C@@]21C
InChI Identifier
InChI=1S/C20H34O4/c1-12(10-21)13-4-5-15-14(8-13)16(23)9-17-19(15,2)7-6-18(24)20(17,3)11-22/h8,12-13,15-18,21-24H,4-7,9-11H2,1-3H3/t12?,13-,15-,16+,17+,18-,19+,20-/m1/s1
InChI KeyZFUXYLITBOMLBN-RXQDYTBSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Isodon parvifoliusLOTUS Database
Isodon rubescensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-hydroxysteroids. These are steroids carrying a hydroxyl group at the 6-position of the steroid backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassHydroxysteroids
Direct Parent6-hydroxysteroids
Alternative Parents
Substituents
  • Diterpenoid
  • Abietane diterpenoid
  • 6-hydroxysteroid
  • Phenanthrene
  • Hydrophenanthrene
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • 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
logP1.07ChemAxon
pKa (Strongest Acidic)14.49ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity95.3 m³·mol⁻¹ChemAxon
Polarizability38.89 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 IDC00031231
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102588468
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]