Summary

IMPPAT Phytochemical identifier: IMPHY000029

Phytochemical name: Methyl picrotoxate

Synonymous chemical names:
methyl picrotoxate

External chemical identifiers:
CID:11141871, ZINC:ZINC000038296648

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Chemical structure information

SMILES:
COC(=O)[C@H]1[C@H](C(=C)C)[C@H]2O[C@H]3C[C@]1(O)[C@]1([C@@H]2OC(=O)[C@@]31O)C

InChI:
InChI=1S/C16H20O7/c1-6(2)8-9(12(17)21-4)15(19)5-7-16(20)13(18)23-11(10(8)22-7)14(15,16)3/h7-11,19-20H,1,5H2,2-4H3/t7-,8-,9+,10?,11+,14+,15+,16-/m0/s1

InChIKey:
QYUXGWKGANGESL-LWNCMZFQSA-N

DeepSMILES:
COC=O)[C@H][C@H]C=C)C))[C@H]O[C@H]C[C@]7O)[C@][C@@H]7OC=O)[C@@]85O)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C3CCC4CC(O3)C1C42

Scaffold Graph/Node level:
OC1OC2C3CCC4CC(O3)C1C42

Scaffold Graph level:
CC1CC2C3CCC4CC(C3)C1C42

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dioxepanes

ClassyFire Subclass: 1,4-dioxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Picrotoxane sesquiterpenoids

NP-Likeness score: 2.361

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Chemical structure download