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Record Information
Version1.0
Created at2022-09-05 23:27:25 UTC
Updated at2022-09-05 23:27:25 UTC
NP-MRD IDNP0221794
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4r,4ar,8s,11as,11br)-4,8,9,11b-tetramethyl-1h,2h,3h,4ah,5h,6h,8h,11h,11ah-cyclohepta[a]naphthalene-4-carboxylic acid
Description(4R)-2,3,4,4abeta,5,6,8,11,11abeta,11b-Decahydro-4alpha,8alpha,9,11balpha-tetramethyl-1H-cyclohepta[a]naphthalene-4-carboxylic acid belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. (4r,4ar,8s,11as,11br)-4,8,9,11b-tetramethyl-1h,2h,3h,4ah,5h,6h,8h,11h,11ah-cyclohepta[a]naphthalene-4-carboxylic acid is found in Pinus strobus. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on (4R)-2,3,4,4abeta,5,6,8,11,11abeta,11b-Decahydro-4alpha,8alpha,9,11balpha-tetramethyl-1H-cyclohepta[a]naphthalene-4-carboxylic acid (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687).
Structure
Thumb
Synonyms
ValueSource
(4R)-2,3,4,4Abeta,5,6,8,11,11abeta,11b-decahydro-4a,8a,9,11balpha-tetramethyl-1H-cyclohepta[a]naphthalene-4-carboxylateGenerator
(4R)-2,3,4,4Abeta,5,6,8,11,11abeta,11b-decahydro-4a,8a,9,11balpha-tetramethyl-1H-cyclohepta[a]naphthalene-4-carboxylic acidGenerator
(4R)-2,3,4,4Abeta,5,6,8,11,11abeta,11b-decahydro-4alpha,8alpha,9,11balpha-tetramethyl-1H-cyclohepta[a]naphthalene-4-carboxylateGenerator
(4R)-2,3,4,4Abeta,5,6,8,11,11abeta,11b-decahydro-4α,8α,9,11balpha-tetramethyl-1H-cyclohepta[a]naphthalene-4-carboxylateGenerator
(4R)-2,3,4,4Abeta,5,6,8,11,11abeta,11b-decahydro-4α,8α,9,11balpha-tetramethyl-1H-cyclohepta[a]naphthalene-4-carboxylic acidGenerator
Chemical FormulaC20H30O2
Average Mass302.4580 Da
Monoisotopic Mass302.22458 Da
IUPAC Name(4R,4aR,8S,11aS,11bR)-4,8,9,11b-tetramethyl-1H,2H,3H,4H,4aH,5H,6H,8H,11H,11aH,11bH-cyclohepta[a]naphthalene-4-carboxylic acid
Traditional Name(4R,4aR,8S,11aS,11bR)-4,8,9,11b-tetramethyl-1H,2H,3H,4aH,5H,6H,8H,11H,11aH-cyclohepta[a]naphthalene-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
C[C@H]1C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC=C1C
InChI Identifier
InChI=1S/C20H30O2/c1-13-6-8-16-15(12-14(13)2)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12,14,16-17H,5,7-11H2,1-4H3,(H,21,22)/t14-,16-,17+,19+,20+/m0/s1
InChI KeyXRHPKGGPYDCYHK-TWRRNRRFSA-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
Pinus strobusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • 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
logP4.95ChemAxon
pKa (Strongest Acidic)4.91ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity91.21 m³·mol⁻¹ChemAxon
Polarizability35.94 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 Compound101055485
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Abioye AI, Sudfeld CR, Hughes MD, Aboud S, Muhihi A, Ulenga N, Nagu TJ, Wang M, Mugusi F, Fawzi WW: Iron status among HIV-infected adults during the first year of antiretroviral therapy in Tanzania. HIV Med. 2022 Sep 8. doi: 10.1111/hiv.13396. [PubMed:36075691 ]
  2. Authors unspecified: Resources Round-up. Altern Lab Anim. 2022 Sep 8:2611929221121256. doi: 10.1177/02611929221121256. [PubMed:36075690 ]
  3. Kim JU, Khan W, Arowoshola L, Ahmad M: Correspondence. Eur Heart J Qual Care Clin Outcomes. 2022 Aug 26. pii: 6677390. doi: 10.1093/ehjqcco/qcac051. [PubMed:36075689 ]
  4. DaVault L: Field Amputations Facilitated by a Surgical Extraction Team. Am Surg. 2022 Sep 8:31348221114521. doi: 10.1177/00031348221114521. [PubMed:36075688 ]
  5. Szanyi J, Walles JK, Tesfaye F, Gudeta AN, Bjorkman P: Intrauterine HIV exposure is associated with linear growth restriction among Ethiopian children in the first 18 months of life. Trop Med Int Health. 2022 Sep;27(9):823-830. doi: 10.1111/tmi.13805. Epub 2022 Aug 17. [PubMed:36075687 ]
  6. LOTUS database [Link]