Np mrd loader

Record Information
Version2.0
Created at2023-11-02 00:01:06 UTC
Updated at2024-09-03 04:17:53 UTC
NP-MRD IDNP0332077
Natural Product DOIhttps://doi.org/10.57994/1205
Secondary Accession NumbersNone
Natural Product Identification
Common NameEuphylonane I
DescriptionEuphylonane I belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on Euphylonane I.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC34H36O8
Average Mass572.6540 Da
Monoisotopic Mass572.24102 Da
IUPAC Name(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-13-(benzoyloxy)-5,6-dihydroxy-3,7,12,12,15-pentamethyl-16-oxo-8-oxapentacyclo[8.5.1.0^{1,5}.0^{7,9}.0^{11,13}]hexadec-2-en-4-yl benzoate
Traditional Name(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-13-(benzoyloxy)-5,6-dihydroxy-3,7,12,12,15-pentamethyl-16-oxo-8-oxapentacyclo[8.5.1.0^{1,5}.0^{7,9}.0^{11,13}]hexadec-2-en-4-yl benzoate
CAS Registry NumberNot Available
SMILES
[H][C@]12[C@]3([H])[C@H]4O[C@@]4(C)[C@@H](O)[C@]4(O)[C@@H](OC(=O)C5=CC=CC=C5)C(C)=C[C@]4([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)C2(C)C)C3=O
InChI Identifier
InChI=1S/C34H36O8/c1-18-16-32-19(2)17-33(42-28(37)21-14-10-7-11-15-21)23(30(33,3)4)22(24(32)35)26-31(5,41-26)29(38)34(32,39)25(18)40-27(36)20-12-8-6-9-13-20/h6-16,19,22-23,25-26,29,38-39H,17H2,1-5H3/t19-,22+,23-,25+,26-,29-,31-,32+,33+,34-/m1/s1
InChI KeyGVHFPTLKZZSCQK-GPZICZBUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Fatty alcohol ester
  • Benzoate ester
  • Benzoic acid or derivatives
  • Benzoyl
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Beta-hydroxy ketone
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP4.89ChemAxon
pKa (Strongest Acidic)12.05ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area122.66 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity151.8 m³·mol⁻¹ChemAxon
Polarizability60.19 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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