Summary

IMPPAT Phytochemical identifier: IMPHY009324

Phytochemical name: Neopodophyllotoxin

Synonymous chemical names:
neopodophyllotoxin

External chemical identifiers:
CID:12313214

---

Chemical structure information

SMILES:
OC[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H](c1c2cc2OCOc2c1)c1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(29-9-28-14)7-12(11)20-13(8-23)19(18)22(24)30-20/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1

InChIKey:
IXIUIXFHMVRZSY-XVVDYKMHSA-N

DeepSMILES:
OC[C@@H][C@H]OC=O)[C@@H]5[C@@H]cc7ccOCOc5c9)))))))))cccOC))ccc6)OC)))OC

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1C(c1ccccc1)c1cc3c(cc12)OCO3

Scaffold Graph/Node level:
OC1OC2CC1C(C1CCCCC1)C1CC3OCOC3CC21

Scaffold Graph level:
CC1CC2CC1C(C1CCCCC1)C1CC3CCCC3CC21

---

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: 1.255

---

Chemical structure download