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Record Information
Version2.0
Created at2022-04-29 06:27:22 UTC
Updated at2022-04-29 06:27:22 UTC
NP-MRD IDNP0086081
Secondary Accession NumbersNone
Natural Product Identification
Common NameTriptersinine Z1
Description Triptersinine Z1 is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on (1R,2S,5S,6S,7S,9R,12R)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl furan-2-carboxylate.
Structure
Thumb
Synonyms
ValueSource
(1R,2S,5S,6S,7S,9R,12R)-6-[(Acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0,]dodecan-7-yl furan-2-carboxylic acidGenerator
Chemical FormulaC31H34O11
Average Mass582.6020 Da
Monoisotopic Mass582.21011 Da
IUPAC Name(1R,2S,5S,6S,7S,9R,12R)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-2-carboxylate
Traditional Name(1R,2S,5S,6S,7S,9R,12R)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-2-carboxylate
CAS Registry NumberNot Available
SMILES
CC(=O)OC[C@@]12[C@H](CC[C@](C)(O)[C@@]11OC(C)(C)[C@@H]([C@H]1O)C(=O)[C@H]2OC(=O)C1=CC=CO1)OC(=O)\C=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C31H34O11/c1-18(32)39-17-30-21(40-22(33)13-12-19-9-6-5-7-10-19)14-15-29(4,37)31(30)25(35)23(28(2,3)42-31)24(34)26(30)41-27(36)20-11-8-16-38-20/h5-13,16,21,23,25-26,35,37H,14-15,17H2,1-4H3/b13-12+/t21-,23+,25+,26+,29-,30-,31+/m0/s1
InChI KeyHXXFEZGVIOLPLF-COBYXOFCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tripterygium wilfordiiPlant
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
logP2.64ALOGPS
logP2.84ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.52ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area158.8 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity145.41 m³·mol⁻¹ChemAxon
Polarizability59.68 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00056218
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163184002
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available