Np mrd loader

Record Information
Version2.0
Created at2024-01-24 04:33:16 UTC
Updated at2024-09-03 04:19:11 UTC
NP-MRD IDNP0332433
Natural Product DOIhttps://doi.org/10.57994/1661
Secondary Accession NumbersNone
Natural Product Identification
Common NameHymenotamayonin A
DescriptionHymenotamayonin A belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Hymenotamayonin A was first documented in 2024 (PMID: 38638877). Based on a literature review very few articles have been published on Hymenotamayonin A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H38O5
Average Mass478.6290 Da
Monoisotopic Mass478.27192 Da
IUPAC Name(1R,5R,8S)-8-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-4-hydroxy-1,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
Traditional Name(1R,5R,8S)-8-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-4-hydroxy-1,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
CAS Registry NumberNot Available
SMILES
[H][C@]1(CC[C@@]2(CC=C(C)C)C(O)=CC(=O)[C@]1(CC=C(C)C)C2=O)C1=CC(O)=C(O)C(CC=C(C)C)=C1
InChI Identifier
InChI=1S/C30H38O5/c1-18(2)7-8-21-15-22(16-24(31)27(21)34)23-11-13-29(12-9-19(3)4)25(32)17-26(33)30(23,28(29)35)14-10-20(5)6/h7,9-10,15-17,23,31-32,34H,8,11-14H2,1-6H3/t23-,29-,30+/m0/s1
InChI KeyHYXZZTKUORWYRE-KEPSJGTLSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600, CD3OD, simulated)luis.guerrero@unige.chUniversity of GenevaLuis Quiros-Guerrero, PhD2024-05-14View Spectrum
Species
Species of Origin
Species NameSourceReference
punctata
      Not Available
Chemical Taxonomy
Description 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
  • Cyclohexylphenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexenone
  • Phenol
  • Benzenoid
  • Beta-hydroxy ketone
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP7.3ChemAxon
pKa (Strongest Acidic)4.4ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity144.13 m³·mol⁻¹ChemAxon
Polarizability53.84 ųChemAxon
Number of Rings3ChemAxon
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 ReferencesNot Available