Np mrd loader

Record Information
Version2.0
Created at2023-10-14 04:05:18 UTC
Updated at2024-09-03 04:17:35 UTC
NP-MRD IDNP0331978
Natural Product DOIhttps://doi.org/10.57994/1097
Secondary Accession NumbersNone
Natural Product Identification
Common NameScytalpolyol C
DescriptionScytalpolyol C belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review very few articles have been published on Scytalpolyol C.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H46O5
Average Mass438.6490 Da
Monoisotopic Mass438.33452 Da
IUPAC Name(2E,4S,5S,6E,8S,9S,10E,12S,13S,14S,15S,16S)-5,9,13,15-tetrahydroxy-2,4,6,8,10,12,14,16-octamethyloctadeca-2,6,10-trienal
Traditional Name(2E,4S,5S,6E,8S,9S,10E,12S,13S,14S,15S,16S)-5,9,13,15-tetrahydroxy-2,4,6,8,10,12,14,16-octamethyloctadeca-2,6,10-trienal
CAS Registry NumberNot Available
SMILES
[H]C(=O)C(\C)=C\[C@H](C)[C@H](O)C(\C)=C\[C@H](C)[C@H](O)C(\C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)CC
InChI Identifier
InChI=1S/C26H46O5/c1-10-16(3)25(30)22(9)26(31)21(8)13-20(7)24(29)19(6)12-18(5)23(28)17(4)11-15(2)14-27/h11-14,16-17,19,21-26,28-31H,10H2,1-9H3/b15-11+,18-12+,20-13+/t16-,17-,19-,21-,22-,23-,24-,25-,26-/m0/s1
InChI KeyMGXDGPSNTNUBFJ-OYUBUHTBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)jrivera@iquimica.unam.mxNot AvailableNot Available2023-10-14View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)jrivera@iquimica.unam.mxNot AvailableNot Available2023-10-14View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)jrivera@iquimica.unam.mxNot AvailableNot Available2023-10-14View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)jrivera@iquimica.unam.mxNot AvailableNot Available2023-10-14View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)jrivera@iquimica.unam.mxNot AvailableNot Available2023-10-14View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)jrivera@iquimica.unam.mxNot AvailableNot Available2023-10-14View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentAcyclic diterpenoids
Alternative Parents
Substituents
  • Acyclic diterpenoid
  • Fatty aldehyde
  • Fatty acyl
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Secondary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.77ChemAxon
pKa (Strongest Acidic)14.3ChemAxon
pKa (Strongest Basic)-0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity130.24 m³·mol⁻¹ChemAxon
Polarizability52.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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