Summary
IMPPAT Phytochemical identifier: IMPHY012461
Phytochemical name: Taspine
Synonymous chemical names:taspine
External chemical identifiers:CID:215159, ChEMBL:CHEMBL470867, ZINC:ZINC000001702514, FDASRS:V53XN9L07O, SureChEMBL:SCHEMBL22452213
Chemical structure information
SMILES:
COc1cc(CCN(C)C)c2c3c1oc(=O)c1c3c(oc2=O)c(cc1)OCInChI:
InChI=1S/C20H19NO6/c1-21(2)8-7-10-9-13(25-4)18-16-14(10)20(23)27-17-12(24-3)6-5-11(15(16)17)19(22)26-18/h5-6,9H,7-8H2,1-4H3InChIKey:
MTAWKURMWOXCEO-UHFFFAOYSA-NDeepSMILES:
COcccCCNC)C))))ccc6oc=O)cc6coc%10=O)))ccc6))OCFunctional groups:
CN(C)C, c=O, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1oc2cccc3c(=O)oc4cccc1c4c23Scaffold Graph/Node level:
OC1OC2CCCC3C(O)OC4CCCC1C4C23Scaffold Graph level:
CC1CC2CCCC3C(C)CC4CCCC1C4C23
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Coumarins and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenolic acids (C6-C1)
NP Classifier Class: Gallotannins
NP-Likeness score: 0.68
Chemical structure download
