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Record Information
Version1.0
Created at2020-12-09 00:12:32 UTC
Updated at2021-07-15 16:45:34 UTC
NP-MRD IDNP0003123
Secondary Accession NumbersNone
Natural Product Identification
Common NameHyalodendroside A
Provided ByNPAtlasNPAtlas Logo
Description Hyalodendroside A is found in Hyalodendron and Hyalodendron sp.. It was first documented in 2000 (PMID: 10650085). Based on a literature review very few articles have been published on (1S,2R,5R,7R,8R,10S,11S,19S,22R)-22-hydroxy-10-(hydroxymethyl)-1,2,6,6,19-pentamethyl-16-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]Pentacos-14-en-8-yl acetate.
Structure
Thumb
Synonyms
ValueSource
(1S,2R,5R,7R,8R,10S,11S,19S,22R)-22-Hydroxy-10-(hydroxymethyl)-1,2,6,6,19-pentamethyl-16-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0,.0,.0,.0,]pentacos-14-en-8-yl acetic acidGenerator
Chemical FormulaC38H58O12
Average Mass706.8700 Da
Monoisotopic Mass706.39283 Da
IUPAC Name(1S,2R,5R,7R,8R,10S,11S,18R,19S,22R,23S)-22-hydroxy-10-(hydroxymethyl)-1,2,6,6,19-pentamethyl-16-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{18,23}]pentacos-14-en-8-yl acetate
Traditional Name(1S,2R,5R,7R,8R,10S,11S,18R,19S,22R,23S)-22-hydroxy-10-(hydroxymethyl)-1,2,6,6,19-pentamethyl-16-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{18,23}]pentacos-14-en-8-yl acetate
CAS Registry NumberNot Available
SMILES
C[C@@H]1CO[C@@H](O)C23CC[C@]4(C)C(CC[C@H]5[C@@]4(C)CC[C@H]4C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](C[C@]54CO)OC(C)=O)=C2C(=O)CC13
InChI Identifier
InChI=1S/C38H58O12/c1-18-16-47-33(46)38-12-11-35(5)20(27(38)22(42)13-21(18)38)7-8-26-36(35,6)10-9-25-34(3,4)31(23(48-19(2)41)14-37(25,26)17-40)50-32-30(45)29(44)28(43)24(15-39)49-32/h18,21,23-26,28-33,39-40,43-46H,7-17H2,1-6H3/t18-,21?,23-,24-,25+,26+,28-,29+,30-,31+,32+,33-,35-,36-,37-,38?/m1/s1
InChI KeyVQSOJBKVEUZDMN-PNLZZUDLSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Hyalodendron
Hyalodendron sp.-
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
logP1.52ALOGPS
logP1.15ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.71ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area192.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity178.25 m³·mol⁻¹ChemAxon
Polarizability77.27 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA008574
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9940034
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11765344
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Bills G, Dombrowski A, Morris SA, Hensens O, Liesch JM, Zink DL, Onishi J, Meinz MS, Rosenbach M, Thompson JR, Schwartz RE: Hyalodendrosides A and B, antifungal triterpenoid glycosides from a lignicolous hyphomycete, Hyalodendron species. J Nat Prod. 2000 Jan;63(1):90-4. doi: 10.1021/np9903898. [PubMed:10650085 ]