Summary

IMPPAT Phytochemical identifier: IMPHY000986

Phytochemical name: Picrotoxinin

Synonymous chemical names:
picrotoxinin

External chemical identifiers:
CID:442292, ChEMBL:CHEMBL47244, ChEBI:8206, ZINC:ZINC000004098166, FDASRS:9K011NUF0R, SureChEMBL:SCHEMBL559915, MolPort-003-665-527

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Chemical structure information

SMILES:
CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1([C@]3([C@@H]2OC(=O)[C@]23[C@@H](C1)O2)C)O

InChI:
InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1

InChIKey:
PIMZUZSSNYHVCU-YKWPQBAZSA-N

DeepSMILES:
CC=C)[C@@H][C@H]OC=O)[C@@H]5[C@][C@][C@@H]7OC=O)[C@@]5[C@@H]C8)O3))))))C))O

Functional groups:
C=C(C)C, CC(=O)OC, CO, C[C@H]1O[C@@]12CCOC2=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1C1CC3OC34C(=O)OC2C14

Scaffold Graph/Node level:
OC1OC2CC1C1CC3OC34C(O)OC2C14

Scaffold Graph level:
CC1CC2CC1C1CC3CC34C(C)CC2C14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Furopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Picrotoxane sesquiterpenoids

NP-Likeness score: 3.621

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Chemical structure download