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Record Information
Version2.0
Created at2022-04-29 06:29:03 UTC
Updated at2022-04-29 06:29:03 UTC
NP-MRD IDNP0086116
Secondary Accession NumbersNone
Natural Product Identification
Common NameTriptregeline A
Description Triptregeline A is found in Tripterygium regelii. Based on a literature review very few articles have been published on (1S,2S,4S,5R,6S,7S,8S,9S,12S)-4,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl pyridine-3-carboxylate.
Structure
Thumb
Synonyms
ValueSource
(1S,2S,4S,5R,6S,7S,8S,9S,12S)-4,8-Bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0,]dodecan-5-yl pyridine-3-carboxylic acidGenerator
Chemical FormulaC34H39NO13
Average Mass669.6800 Da
Monoisotopic Mass669.24214 Da
IUPAC Name(1S,2S,4S,5R,6S,7S,8S,9S,12S)-4,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate
Traditional Name(1S,2S,4S,5R,6S,7S,8S,9S,12S)-4,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate
CAS Registry NumberNot Available
SMILES
CC(=O)OC[C@@]12[C@@H](OC(=O)C3=CN=CC=C3)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@@H]1O)[C@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1)OC(C)=O
InChI Identifier
InChI=1S/C34H39NO13/c1-18(36)43-17-33-27(46-30(41)22-13-10-14-35-16-22)23(44-19(2)37)15-32(6,42)34(33)26(39)24(31(4,5)48-34)25(45-20(3)38)28(33)47-29(40)21-11-8-7-9-12-21/h7-14,16,23-28,39,42H,15,17H2,1-6H3/t23-,24+,25-,26-,27-,28+,32-,33-,34-/m0/s1
InChI KeyCQRPTVSZHIBJIV-SGCVSCTISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tripterygium regeliiPlant
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
logP2.15ALOGPS
logP1.16ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)13.27ChemAxon
pKa (Strongest Basic)3.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area194.08 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity161.38 m³·mol⁻¹ChemAxon
Polarizability65.18 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
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 IDC00056254
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163183979
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available