Np mrd loader

Record Information
Version2.0
Created at2023-10-13 12:21:21 UTC
Updated at2024-09-03 04:17:34 UTC
NP-MRD IDNP0331973
Natural Product DOIhttps://doi.org/10.57994/1092
Secondary Accession NumbersNone
Natural Product Identification
Common NameEremolatane L
DescriptionEremolatane L belongs to the class of organic compounds known as biflorane and serrulatane diterpenoids. These are diterpenoids with a structure based either on the biflorane or the serrulatane skeleton. Based on a literature review very few articles have been published on Eremolatane L.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H28O4
Average Mass332.4400 Da
Monoisotopic Mass332.19876 Da
IUPAC Name(5R,8S)-4-hydroxy-8-[(2S,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
Traditional Name(5R,8S)-4-hydroxy-8-[(2S,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CC[C@@H](O)C(C)=C)[C@]1([H])CC[C@@H](C)C2=C(O)C=C(C=C12)C(O)=O
InChI Identifier
InChI=1S/C20H28O4/c1-11(2)17(21)8-6-12(3)15-7-5-13(4)19-16(15)9-14(20(23)24)10-18(19)22/h9-10,12-13,15,17,21-22H,1,5-8H2,2-4H3,(H,23,24)/t12-,13+,15-,17+/m0/s1
InChI KeyOCYCBBRRPFXCKS-UICACZKSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)zhaoyong1990224@gmail.comNot AvailableNot Available2023-10-13View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)zhaoyong1990224@gmail.comNot AvailableNot Available2023-10-13View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)zhaoyong1990224@gmail.comNot AvailableNot Available2023-10-13View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)zhaoyong1990224@gmail.comNot AvailableNot Available2023-10-13View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)zhaoyong1990224@gmail.comNot AvailableNot Available2023-10-13View 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 biflorane and serrulatane diterpenoids. These are diterpenoids with a structure based either on the biflorane or the serrulatane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentBiflorane and serrulatane diterpenoids
Alternative Parents
Substituents
  • Biflorane diterpenoid
  • 2-naphthalenecarboxylic acid or derivatives
  • 2-naphthalenecarboxylic acid
  • Tetralin
  • Hydroxybenzoic acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Hydroxy fatty acid
  • Branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Benzenoid
  • Unsaturated fatty acid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic 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
logP4.57ChemAxon
pKa (Strongest Acidic)4.02ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity95.27 m³·mol⁻¹ChemAxon
Polarizability37.2 ųChemAxon
Number of Rings2ChemAxon
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 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