Np mrd loader

Record Information
Version2.0
Created at2022-04-28 02:13:26 UTC
Updated at2022-04-28 02:13:26 UTC
NP-MRD IDNP0056440
Secondary Accession NumbersNone
Natural Product Identification
Common Name3'-Deoxydryopteric acid
Description3'-Deoxydryopteric acid belongs to the class of organic compounds known as flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4. 3'-Deoxydryopteric acid is found in Selliguea feei. It was first documented in 2022 (PMID: 35477174). Based on a literature review a significant number of articles have been published on 3'-deoxydryopteric acid (PMID: 35477136) (PMID: 35477099) (PMID: 35477152) (PMID: 35477106).
Structure
Thumb
Synonyms
ValueSource
3'-DeoxydryopterateGenerator
Chemical FormulaC17H16O7
Average Mass332.3080 Da
Monoisotopic Mass332.08960 Da
IUPAC Name2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]acetic acid
Traditional Name3'-deoxydryopteric acid
CAS Registry NumberNot Available
SMILES
O[C@@H]1[C@@H](CC(O)=O)C2=C(O[C@@H]1C1=CC=C(O)C=C1)C=C(O)C=C2O
InChI Identifier
InChI=1S/C17H16O7/c18-9-3-1-8(2-4-9)17-16(23)11(7-14(21)22)15-12(20)5-10(19)6-13(15)24-17/h1-6,11,16-20,23H,7H2,(H,21,22)/t11-,16+,17+/m0/s1
InChI KeyFCSOHSUDNFXNPU-YMRXKLBXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Selliguea feeiPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentFlavan-3-ols
Alternative Parents
Substituents
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan-3-ol
  • Hydroxyflavonoid
  • Chromane
  • 1-benzopyran
  • Benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary alcohol
  • Polyol
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP1.68ALOGPS
logP1.59ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.54ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity82.76 m³·mol⁻¹ChemAxon
Polarizability31.86 ųChemAxon
Number of Rings3ChemAxon
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 IDC00009266
Chemspider ID8263655
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10088118
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mens AJW, van Krimpen MM, Kar SK, Guiscafre FJ, Sijtsma L: Enriching table eggs with n-3 polyunsaturated fatty acids through dietary supplementation with the phototrophically grown green algae Nannochloropsis limnetica: effects of microalgae on nutrient retention, performance, egg characteristics and health parameters. Poult Sci. 2022 Jun;101(6):101869. doi: 10.1016/j.psj.2022.101869. Epub 2022 Mar 24. [PubMed:35477136 ]
  2. Tran NT, Vo LK, Komatsu M, Shiozaki K: Involvement of N-acetylneuraminate cytidylyltransferase in Edwardsiella piscicida pathogenicity. Fish Shellfish Immunol. 2022 May;124:534-542. doi: 10.1016/j.fsi.2022.04.033. Epub 2022 Apr 25. [PubMed:35477099 ]
  3. Weaver KH, Harper LA, De Visscher A, van Cleemput O: The effect of biogas ebullition on ammonia emissions from animal manure-processing lagoons. J Environ Qual. 2022 Apr 27. doi: 10.1002/jeq2.20363. [PubMed:35477174 ]
  4. Das D, Lin CW, Kwon JS, Chuang HS: Rotational diffusometric sensor with isothermal amplification for ultra-sensitive and rapid detection of SARS-CoV-2 nsp2 cDNA. Biosens Bioelectron. 2022 Aug 15;210:114293. doi: 10.1016/j.bios.2022.114293. Epub 2022 Apr 20. [PubMed:35477152 ]
  5. Wu Y, Zhang X, Chen J, Wang C, Zhang X, Chen J, Cai T, Liu W, Li X, Wu P: Effective utilization of refractory dissolved organic matters in domestic sewage allows to enhanced nitrogen removal by integrated fermentation, nitrification, denitratation and anammox process. Bioresour Technol. 2022 Jun;354:127227. doi: 10.1016/j.biortech.2022.127227. Epub 2022 Apr 25. [PubMed:35477106 ]