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Record Information
Version1.0
Created at2021-06-21 00:44:53 UTC
Updated at2021-06-30 00:18:54 UTC
NP-MRD IDNP0043300
Secondary Accession NumbersNone
Natural Product Identification
Common Namecarinatin E
Provided ByJEOL DatabaseJEOL Logo
DescriptionRel-Carinatin E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. carinatin E is found in Gardenia carinata. It was first documented in 2021 (PMID: 34130328). Based on a literature review a significant number of articles have been published on Rel-Carinatin E (PMID: 34130322) (PMID: 34130325) (PMID: 34130268) (PMID: 34130300).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC31H46O5
Average Mass498.7040 Da
Monoisotopic Mass498.33452 Da
IUPAC Name2-[(1S,4R,5R,8S,9S,12R,13R)-13-(3-methoxy-3-oxopropyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-12-yl]prop-2-enoic acid
Traditional Name2-[(1S,4R,5R,8S,9S,12R,13R)-13-(3-methoxy-3-oxopropyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-12-yl]prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)C(=C([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[C@]13C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C31H46O5/c1-19(2)16-22(32)17-20(3)23-10-12-29(6)25-9-8-24(21(4)27(34)35)30(13-11-26(33)36-7)18-31(25,30)15-14-28(23,29)5/h16,20,23-25H,4,8-15,17-18H2,1-3,5-7H3,(H,34,35)/t20-,23-,24+,25+,28-,29+,30-,31+/m1/s1
InChI KeyMLKXVOOVIJPDAI-LODSACRSSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Gardenia carinata
    • Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Carbocyclic fatty acid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Methyl ester
  • Carboxylic acid ester
  • Ketone
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen 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
logP5.47ALOGPS
logP6.24ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)4.68ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity140.99 m³·mol⁻¹ChemAxon
Polarizability57.54 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External Links
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29417853
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71665313
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Rohe AM, Kostev K, Sesterhenn AM: [Impact of the COVID-19 pandemic on consultations and diagnosis in ENT practices in Germany]. Laryngorhinootologie. 2021 Jun 15. doi: 10.1055/a-1510-9686. [PubMed:34130328 ]
  2. Schnabel RB, Hausler KG: [Cardiac diagnostics after ischemic stroke or transitory ischemic attack]. Dtsch Med Wochenschr. 2021 Jun;146(12):801-808. doi: 10.1055/a-1221-7095. Epub 2021 Jun 15. [PubMed:34130322 ]
  3. Kroger K, Schwarzkopf A, Eder S, Protz K, Munter C, Dissemond J: [Diagnosis and therapy of erysipelas: A position paper of the Society Initiative Chronische Wunde (ICW) e. V.] Dtsch Med Wochenschr. 2021 Jun;146(12):822-830. doi: 10.1055/a-1392-8128. Epub 2021 Jun 15. [PubMed:34130325 ]
  4. Zhou X, Xu M, Xiao X, Wang Y, Jung TP, Ming D: Detection of fixation points using a small visual landmark for brain-computer interfaces. J Neural Eng. 2021 Jul 5;18(4). doi: 10.1088/1741-2552/ac0b51. [PubMed:34130268 ]
  5. Vanneste BGL, Van Limbergen EJ, Marcelissen TA, van Roermund JGH, Lutgens LC, Arnoldussen CWKP, Lambin P, Oelke M: Development of a Management Algorithm for Acute and Chronic Radiation Urethritis and Cystitis. Urol Int. 2021 Jun 15:1-12. doi: 10.1159/000515716. [PubMed:34130300 ]
  6. Kongkum, N., et al. (2013). Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013). J. Nat. Prod..