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Record Information
Version2.0
Created at2021-01-06 01:01:05 UTC
Updated at2021-07-15 17:21:11 UTC
NP-MRD IDNP0015874
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicromonohalimane B
Provided ByNPAtlasNPAtlas Logo
Description Micromonohalimane B is found in Micromonospora sp. Micromonohalimane B was first documented in 2016 (PMID: 27813411). Based on a literature review very few articles have been published on (3S,4S,5S)-5-{[(1S,2R,8aR)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(chloromethyl)-4-hydroxy-2-oxooxolan-3-yl acetate.
Structure
Thumb
Synonyms
ValueSource
(3S,4S,5S)-5-{[(1S,2R,8ar)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(chloromethyl)-4-hydroxy-2-oxooxolan-3-yl acetic acidGenerator
Chemical FormulaC22H33ClO5
Average Mass412.9500 Da
Monoisotopic Mass412.20165 Da
IUPAC Name(3S,4S,5S)-5-{[(1S,2R,8aR)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(chloromethyl)-4-hydroxy-2-oxooxolan-3-yl acetate
Traditional Name(3S,4S,5S)-5-{[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl}-4-(chloromethyl)-4-hydroxy-2-oxooxolan-3-yl acetate
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC=C2[C@H](CCCC2(C)C)[C@@]1(C)C[C@@H]1OC(=O)[C@@H](OC(C)=O)[C@]1(O)CCl
InChI Identifier
InChI=1S/C22H33ClO5/c1-13-8-9-15-16(7-6-10-20(15,3)4)21(13,5)11-17-22(26,12-23)18(19(25)28-17)27-14(2)24/h9,13,16-18,26H,6-8,10-12H2,1-5H3/t13-,16+,17+,18-,21+,22+/m1/s1
InChI KeyVHRXKVWBDALPTK-SBPFZVHCSA-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
Micromonospora sp.NPAtlas
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
logP5.45ALOGPS
logP3.85ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.9ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity106.73 m³·mol⁻¹ChemAxon
Polarizability44.25 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA022093
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440537
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139589639
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhang Y, Adnani N, Braun DR, Ellis GA, Barns KJ, Parker-Nance S, Guzei IA, Bugni TS: Micromonohalimanes A and B: Antibacterial Halimane-Type Diterpenoids from a Marine Micromonospora Species. J Nat Prod. 2016 Nov 23;79(11):2968-2972. doi: 10.1021/acs.jnatprod.6b00555. Epub 2016 Nov 4. [PubMed:27813411 ]