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Record Information
Version2.0
Created at2022-04-29 06:27:17 UTC
Updated at2022-04-29 06:27:17 UTC
NP-MRD IDNP0086079
Secondary Accession NumbersNone
Natural Product Identification
Common NameTriptersinine X
Description Triptersinine X is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on (1R,2S,5S,6S,7S,8R,9S)-8-(acetyloxy)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-5-[(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,8R,9S)-8-(Acetyloxy)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0,]dodecan-7-yl furan-2-carboxylic acidGenerator
Chemical FormulaC33H38O12
Average Mass626.6550 Da
Monoisotopic Mass626.23633 Da
IUPAC Name(1R,2S,5S,6S,7S,8R,9S)-8-(acetyloxy)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-5-[(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,8R,9S)-8-(acetyloxy)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-2-carboxylate
CAS Registry NumberNot Available
SMILES
[H]C1(O)[C@H]2[C@@H](OC(C)=O)[C@@H](OC(=O)C3=CC=CO3)[C@]3(COC(C)=O)[C@H](CC[C@](C)(O)[C@]13OC2(C)C)OC(=O)C=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C33H38O12/c1-19(34)41-18-32-23(43-24(36)14-13-21-10-7-6-8-11-21)15-16-31(5,39)33(32)27(37)25(30(3,4)45-33)26(42-20(2)35)28(32)44-29(38)22-12-9-17-40-22/h6-14,17,23,25-28,37,39H,15-16,18H2,1-5H3/t23-,25+,26+,27?,28+,31-,32-,33+/m0/s1
InChI KeyMLVFUJVXOZOGBN-LSXSHHDBSA-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
logP2.95ALOGPS
logP2.68ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)13.3ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area168.03 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity155.21 m³·mol⁻¹ChemAxon
Polarizability29.67 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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163184004
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available