Np mrd loader

Record Information
Version1.0
Created at2022-09-12 15:27:07 UTC
Updated at2022-09-12 15:27:07 UTC
NP-MRD IDNP0330270
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate
Description6Alpha-Acetoxybacunol acetate is also known as 6α-acetoxybacunol acetic acid. It was first documented in 2022 (PMID: 36130094). Based on a literature review a significant number of articles have been published on 6alpha-Acetoxybacunol acetate (PMID: 36129845) (PMID: 36129378) (PMID: 36129305) (PMID: 36127846).
Structure
Thumb
Synonyms
ValueSource
6a-Acetoxybacunol acetateGenerator
6a-Acetoxybacunol acetic acidGenerator
6alpha-Acetoxybacunol acetic acidGenerator
6Α-acetoxybacunol acetateGenerator
6Α-acetoxybacunol acetic acidGenerator
Chemical FormulaC30H36O10
Average Mass556.6080 Da
Monoisotopic Mass556.23085 Da
IUPAC Name(1S,2R,4S,7R,8S,11R,12R,18S,19R,20S)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-19-yl acetate
Traditional Name(1S,2R,4S,7R,8S,11R,12R,18S,19R,20S)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-19-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]234)C2=COC=C2)[C@@]2(C)C=CC(=O)OC(C)(C)[C@H]12
InChI Identifier
InChI=1S/C30H36O10/c1-15(31)36-20-21-26(3,4)39-19(33)9-11-27(21,5)18-8-12-28(6)22(17-10-13-35-14-17)38-25(34)24-30(28,40-24)29(18,7)23(20)37-16(2)32/h9-11,13-14,18,20-24H,8,12H2,1-7H3/t18-,20-,21+,22+,23-,24-,27-,28+,29+,30-/m1/s1
InChI KeyLKBOSSFMFZWRNQ-HZLHTTAUSA-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 OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.17ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area130.87 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity136.57 m³·mol⁻¹ChemAxon
Polarizability56.01 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 Compound101995374
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Smith C, Van Haute MJ, Xian Y, Segura Munoz RR, Liu S, Schmaltz RJ, Ramer-Tait AE, Rose DJ: Carbohydrate utilization by the gut microbiome determines host health responsiveness to whole grain type and processing methods. Gut Microbes. 2022 Jan-Dec;14(1):2126275. doi: 10.1080/19490976.2022.2126275. [PubMed:36130094 ]
  2. Jung K, Ji Y, Jeong TJ, Ciesielski PN, Meredith JC, Harris TAL: Roll-to-Roll, Dual-Layer Slot Die Coating of Chitin and Cellulose Oxygen Barrier Films for Renewable Packaging. ACS Appl Mater Interfaces. 2022 Sep 21. doi: 10.1021/acsami.2c09925. [PubMed:36129845 ]
  3. Ma S, Li LL, Yao WC, Yin MZ, Li JQ, Xu JW, Dewer Y, Zhu XY, Zhang YN: Two Odorant-Binding Proteins Involved in the Recognition of Sex Pheromones in Spodoptera litura Larvae. J Agric Food Chem. 2022 Sep 21. doi: 10.1021/acs.jafc.2c04335. [PubMed:36129378 ]
  4. Liu Z, Wang W, Zhao Y, Jing Z, Wan R, Li H, Ma P, Niu J, Wang J: Synthesis, Structure, and Catalytic Activities of Two Multi-Rh-Decorated Polyoxometalates. Inorg Chem. 2022 Sep 21. doi: 10.1021/acs.inorgchem.2c02220. [PubMed:36129305 ]
  5. Garcia-Caro RC, Thompson G, Zhang P, Hokamp K, Roche F, Carlin S, Vrhovsek U, Bond U: Enhanced flavour profiles through radicicol induced genomic variation in the lager yeasts, Saccharomyces pastorianus. Yeast. 2022 Sep 20. doi: 10.1002/yea.3815. [PubMed:36127846 ]
  6. LOTUS database [Link]