Summary

IMPPAT Phytochemical identifier: IMPHY009010

Phytochemical name: Picrasin E

Synonymous chemical names:
picrasin e

External chemical identifiers:
CID:182116, ChEBI:80892, ZINC:ZINC000006030555

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Chemical structure information

SMILES:
COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3[C@@H]([C@]3([C@@]1([C@@H](C2)OC(=O)C3)C)O)C

InChI:
InChI=1S/C22H30O7/c1-10-6-13(26-5)19(24)20(3)12(10)7-14-21(4)18(20)17-16(27-9-28-17)11(2)22(21,25)8-15(23)29-14/h6,10-12,14,16-18,25H,7-9H2,1-5H3/t10-,11+,12+,14-,16+,17-,18-,20+,21-,22-/m1/s1

InChIKey:
MPKJVOULXZBGDT-ATNJLCLCSA-N

DeepSMILES:
COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@@H]OCO[C@H]5[C@@H][C@][C@@]9[C@@H]C%13)OC=O)C6))))C))O))C

Functional groups:
C1OCCO1, CC(=O)OC, CO, COC(=CC)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC3OCOC3C3C4C(=O)C=CCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CC3OCOC3C3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CC3CCCC3C3C4C(C)CCCC4CC(C1)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.292

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Chemical structure download