Summary

IMPPAT Phytochemical identifier: IMPHY014444

Phytochemical name: 4-Desoxypicropodophyllotoxin

Synonymous chemical names:
desoxypicropodophyllin

External chemical identifiers:
CID:56841131

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Chemical structure information

SMILES:
COc1cc(OC)c(cc1[C@H]1[C@@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2)OC

InChI:
InChI=1S/C22H22O7/c1-24-15-8-17(26-3)16(25-2)7-14(15)21-13-6-19-18(28-10-29-19)5-11(13)4-12-9-27-22(23)20(12)21/h5-8,12,20-21H,4,9-10H2,1-3H3/t12-,20+,21-/m0/s1

InChIKey:
TUGXVGMIXLPLHW-QDEDPJFRSA-N

DeepSMILES:
COcccOC))ccc6[C@H][C@@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9))))))))))))))))))OC

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: 1.248

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Chemical structure download