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Record Information
Version2.0
Created at2022-09-05 17:17:58 UTC
Updated at2022-09-05 17:17:58 UTC
NP-MRD IDNP0217078
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dien-1-yl)-hexahydro-2h-naphthalene-1-carboxylic acid
Description(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid belongs to the class of organic compounds known as diterpenoids. 1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dien-1-yl)-hexahydro-2h-naphthalene-1-carboxylic acid is found in Agathis australis, Agathis robusta, Calocedrus formosana, Chamaecyparis formosensis, Chamaecyparis lawsoniana, Chloranthus spicatus, Chromolaena collina, Cladonia rangiferina, Cryptomeria japonica, Cunninghamia lanceolata, Cupressus sempervirens, Entada abyssinica, Helianthus angustifolius, Helianthus maximiliani, Hymenaea courbaril, Ichthyothere terminalis, Juniperus brevifolia, Juniperus chinensis, Juniperus communis, Juniperus formosana, Juniperus horizontalis, Juniperus rigida, Juniperus sabina, Juniperus thurifera, Ocimum labiatum, Phyllocladus trichomanoides, Pinus densiflora, Pinus luchuensis, Pinus nigra, Platycladus orientalis, Porella navicularis, Sciadopitys verticillata and Thuja standishii. These are terpene compounds formed by four isoprene units (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is a weakly acidic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
(1S,4AR,5S,8ar)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylateGenerator
1,4a-Dimethyl-6-methylidene-5-(3-methylpenta-2,4-dien-1-yl)-decahydronaphthalene-1-carboxylateGenerator
Chemical FormulaC20H30O2
Average Mass302.4580 Da
Monoisotopic Mass302.22458 Da
IUPAC Name1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dien-1-yl)-decahydronaphthalene-1-carboxylic acid
Traditional Name1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dien-1-yl)-hexahydro-2H-naphthalene-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(C=C)=CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O
InChI Identifier
InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)
InChI KeyYGBZFOQXPOGACY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agathis australisLOTUS Database
Agathis robustaLOTUS Database
Calocedrus formosanaLOTUS Database
Chamaecyparis formosensisLOTUS Database
Chamaecyparis lawsonianaLOTUS Database
Chloranthus spicatusLOTUS Database
Chromolaena collinaLOTUS Database
Cladonia rangiferinaLOTUS Database
Cryptomeria japonicaLOTUS Database
Cunninghamia lanceolataLOTUS Database
Cupressus sempervirensLOTUS Database
Entada abyssinicaLOTUS Database
Helianthus angustifoliusLOTUS Database
Helianthus maximilianiLOTUS Database
Hymenaea courbarilLOTUS Database
Ichthyothere terminalisLOTUS Database
Juniperus brevifoliaLOTUS Database
Juniperus chinensisLOTUS Database
Juniperus communisLOTUS Database
Juniperus formosanaLOTUS Database
Juniperus horizontalisLOTUS Database
Juniperus rigidaLOTUS Database
Juniperus sabinaLOTUS Database
Juniperus thuriferaLOTUS Database
Ocimum labiatumLOTUS Database
Phyllocladus trichomanoidesLOTUS Database
Pinus densifloraLOTUS Database
Pinus luchuensisLOTUS Database
Pinus nigraLOTUS Database
Platycladus orientalisLOTUS Database
Porella navicularisLOTUS Database
Sciadopitys verticillataLOTUS Database
Thuja standishiiLOTUS Database
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
  • Labdane diterpenoid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic 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
logP5.44ALOGPS
logP5.33ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.04 m³·mol⁻¹ChemAxon
Polarizability36.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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 Compound72957164
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]