Summary

IMPPAT Phytochemical identifier: IMPHY001510

Phytochemical name: beta-Peltatin A methyl ether

Synonymous chemical names:
beta-peltatin-a-methylether

External chemical identifiers:
CID:159962, ChEMBL:CHEMBL483004, ChEBI:10437, ZINC:ZINC000004098845, SureChEMBL:SCHEMBL17041869

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2OC

InChI:
InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1

InChIKey:
BFKORKXLSJUYSS-RQUSPXKASA-N

DeepSMILES:
COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9OC

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

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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: 1.518

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Chemical structure download