Summary
IMPPAT Phytochemical identifier: IMPHY010865
Phytochemical name: Traxillagenin
Synonymous chemical names:traxillagenin
External chemical identifiers:CID:10069677, ChEMBL:CHEMBL3578258, ZINC:ZINC000014646770
Chemical structure information
SMILES:
COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc(c1OC)OCInChI:
InChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)8-16-15(12-29-22(16)24)7-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3/t15-,16+/m0/s1InChIKey:
DRHBSAJKORZXET-JKSUJKDBSA-NDeepSMILES:
COcccC[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O))))))))))))ccc6OC)))OCFunctional groups:
COC(C)=O, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1ccccc1Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCCCC1Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Furanoid lignans
ClassyFire Subclass: Tetrahydrofuran lignans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Dibenzylbutyrolactone lignans
NP-Likeness score: 1.392
Chemical structure download
