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Record Information
Version1.0
Created at2020-09-17 20:07:51 UTC
Updated at2021-08-10 02:55:11 UTC
NP-MRD IDNP0001552
Secondary Accession NumbersNone
Natural Product Identification
Common Name8,19-dihydroxyserrulat-14-ene
Description Based on a literature review very few articles have been published on (5S,8R)-3-(hydroxymethyl)-8-methyl-5-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol.
Structure
Data?1628564111
SynonymsNot Available
Chemical FormulaC20H30O2
Average Mass302.4580 Da
Monoisotopic Mass302.22458 Da
IUPAC Name(5S,8R)-3-(hydroxymethyl)-8-methyl-5-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol
Traditional Name(5S,8R)-3-(hydroxymethyl)-8-methyl-5-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C(=C([H])C2=C1[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]
InChI Identifier
InChI=1S/C20H30O2/c1-13(2)6-5-7-14(3)17-9-8-15(4)20-18(17)10-16(12-21)11-19(20)22/h6,10-11,14-15,17,21-22H,5,7-9,12H2,1-4H3/t14?,15-,17+/m1/s1
InChI KeyIYEASKNQCFYZNW-LBVBGPOBSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR1H NMR Spectrum (1D, 600Mz MHz, CDCL3, experimental)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600Mz MHz, CDCL3, experimental)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600Mz, CDCL3, simulated)Rgf8b2020-09-18View Spectrum
1D NMR1H NMR Spectrum (1D, 600Mz, CDCL3, simulated)Rgf8b2020-09-17View Spectrum
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
logP10(5.99) g/LALOGPS
logP10(5.32) g/LChemAxon
logS10(-4.8) g/LALOGPS
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity94.39 m³·mol⁻¹ChemAxon
Polarizability36.48 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
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 ReferencesNot Available