Summary
IMPPAT Phytochemical identifier: IMPHY007834
Phytochemical name: beta-Peltatin
Synonymous chemical names:beta-peltatin, β-peltatin
External chemical identifiers:CID:92122, ChEMBL:CHEMBL97543, ChEBI:74867, ZINC:ZINC000003871713, FDASRS:3U9W61G72Y, SureChEMBL:SCHEMBL516627, MolPort-003-665-515
Chemical structure information
SMILES:
COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2OInChI:
InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1InChIKey:
HLBPOYVRLSXWJJ-PDSMFRHLSA-NDeepSMILES:
COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9OFunctional groups:
COC(C)=O, c1cOCO1, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4Scaffold Graph/Node level:
OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21Scaffold Graph level:
CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Lignan lactones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Arylnaphthalene and aryltetralin lignans
NP-Likeness score: 1.711
Chemical structure download