Summary

IMPPAT Phytochemical identifier: IMPHY012005

Phytochemical name: Deoxypodophyllotoxin

Synonymous chemical names:
(1r,2r,3r)-desoxypodophyllotoxin, anthricin, deoxypodophyllotoxin, deoxypodopyllotoxin., desoxypodophyllotoxin, hernandin

External chemical identifiers:
CID:345501, ChEMBL:CHEMBL63970, ChEBI:4429, ZINC:ZINC000001575139, FDASRS:45NR8XYU1L, SureChEMBL:SCHEMBL987840, MolPort-023-220-685

---

Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2

InChI:
InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1

InChIKey:
ZGLXUQQMLLIKAN-SVIJTADQSA-N

DeepSMILES:
COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9

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

---

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

---

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: 1.478

---

Chemical structure download