Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015649

Phytochemical name: beta-Peltatin

Synonymous chemical names:
β-peltatin, beta-peltatin

External chemical identifiers:
CID:CID_92122, ChEMBL:CHEMBL97543, ChEBI:CHEBI:74867, ZINC:ZINC000003871713, FDASRS:3U9W61G72Y, SureChEMBL:SCHEMBL516627, MolPort-003-665-515

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O

InChI:
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/s1

InChIKey:
HLBPOYVRLSXWJJ-PDSMFRHLSA-N

DeepSMILES:
COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9O

Functional groups:
cOC, COC(=O)C, c1cOCO1, cO

Link to spectral information:
MSBNK-Washington_State_Univ-BML82438, MSBNK-Washington_State_Univ-BML82437, MSBNK-Washington_State_Univ-BML82436, MSBNK-Washington_State_Univ-BML82435

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4

Scaffold Graph/Node level:
OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21

Scaffold Graph level:
CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire 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

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Chemical structure download