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Record Information
Version2.0
Created at2021-01-06 02:24:25 UTC
Updated at2021-07-15 17:26:18 UTC
NP-MRD IDNP0017739
Secondary Accession NumbersNone
Natural Product Identification
Common NameLepiotaprocerin E
Provided ByNPAtlasNPAtlas Logo
Description Lepiotaprocerin E is found in Macrolepiota procera. Based on a literature review very few articles have been published on Lepiotaprocerin E.
Structure
Thumb
Synonyms
ValueSource
(1R,3R,4R,5S,7R,11R,16S)-3,7,12,12,16-Pentamethyl-4-[(2R)-1-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-13-oxo-18-oxapentacyclo[13.2.1.0,.0,.0,]octadeca-8(17),14-dien-5-yl acetic acidGenerator
Chemical FormulaC32H42O6
Average Mass522.6820 Da
Monoisotopic Mass522.29814 Da
IUPAC Name(1R,3R,4R,5S,7R,11R,16S)-3,7,12,12,16-pentamethyl-4-[(2R)-1-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-13-oxo-18-oxapentacyclo[13.2.1.0^{3,7}.0^{8,17}.0^{11,16}]octadeca-8(17),14-dien-5-yl acetate
Traditional Name(1R,3R,4R,5S,7R,11R,16S)-3,7,12,12,16-pentamethyl-4-[(2R)-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-13-oxo-18-oxapentacyclo[13.2.1.0^{3,7}.0^{8,17}.0^{11,16}]octadeca-8(17),14-dien-5-yl acetate
CAS Registry NumberNot Available
SMILES
C[C@H](C[C@@H]1OC(=O)C(C)=C1)[C@H]1[C@H](C[C@@]2(C)C3=C4[C@@H](C[C@]12C)OC1=CC(=O)C(C)(C)[C@H](CC3)[C@@]41C)OC(C)=O
InChI Identifier
InChI=1S/C32H42O6/c1-16(11-19-12-17(2)28(35)37-19)26-21(36-18(3)33)14-30(6)20-9-10-23-29(4,5)24(34)13-25-32(23,8)27(20)22(38-25)15-31(26,30)7/h12-13,16,19,21-23,26H,9-11,14-15H2,1-8H3/t16-,19+,21+,22-,23+,26+,30+,31-,32-/m1/s1
InChI KeyNVPYGXLXWVWRLY-SHCRWBOPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Macrolepiota proceraNPAtlas
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
logP5.44ALOGPS
logP4.99ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)13.58ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity145.2 m³·mol⁻¹ChemAxon
Polarizability59.11 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA027980
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 Compound146684202
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References