Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015648

Phytochemical name: alpha-Peltatin

Synonymous chemical names:
α-peltatin, alpha-peltatin

External chemical identifiers:
CID:CID_92129, ChEMBL:CHEMBL95972, ChEBI:CHEBI:10324, ZINC:ZINC000003776888, FDASRS:EHO76Y1JAO, SureChEMBL:SCHEMBL15220296

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O

InChI:
InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1

InChIKey:
JGGWNGRBXJWAOC-HKJPBSJPSA-N

DeepSMILES:
COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9O

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

Link to spectral information:
MSBNK-Washington_State_Univ-BML82425, MSBNK-Washington_State_Univ-BML82426, MSBNK-Washington_State_Univ-BML82427, MSBNK-Washington_State_Univ-BML82428

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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: 1.782

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Chemical structure download