Summary

IMPPAT Phytochemical identifier: IMPHY014048

Phytochemical name: C15H18O7.C15H16O6

Synonymous chemical names:
picrotoxin, picrotoxin (sesquiterpene glycoside)

External chemical identifiers:
CID:5311359, SureChEMBL:SCHEMBL199981

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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.O=C1O[C@H]2[C@H]([C@@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C

InChI:
InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7+,8+,9-,13-,14-,15+;6-,7+,8+,9+,10-,13-,14-,15+/m11/s1

InChIKey:
VJKUPQSHOVKBCO-NGKRNLQBSA-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.O=CO[C@H][C@H][C@@H]5[C@]O)C[C@@H][C@][C@@]5[C@@H]9OC5=O))))C))O3))))))CO)C)C

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

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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: 2.079

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Chemical structure download