Summary

IMPPAT Phytochemical identifier: IMPHY001490

Phytochemical name: 4'-Demethyldehydropodophyllotoxin

Synonymous chemical names:
4'-o-demethyldehydropodophyllotoxin

External chemical identifiers:
CID:15232507, ChEMBL:CHEMBL521394, ZINC:ZINC000013434641

---

Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O

InChI:
InChI=1S/C21H16O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,22-23H,7-8H2,1-2H3

InChIKey:
BBMUNWUDCBRTKC-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))OC))))ccC=O)OCc5ccc9ccOCOc5c9)))))))))O

Functional groups:
c1cOCO1, cC(=O)OC, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2cc3cc4c(cc3c(-c3ccccc3)c21)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: Arylnaphthalene lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.057

---

Chemical structure download