Summary

IMPPAT Phytochemical identifier: IMPHY009041

Phytochemical name: Picrasin F

Synonymous chemical names:
picrasin f

External chemical identifiers:
CID:46173861, ChEBI:80893, ZINC:ZINC000056874337

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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@@]([C@]3([C@@]1([C@@H](C2)OC(=O)C3)C)O)(C)O

InChI:
InChI=1S/C22H30O8/c1-10-6-12(27-5)17(24)19(2)11(10)7-13-20(3)16(19)15-18(29-9-28-15)21(4,25)22(20,26)8-14(23)30-13/h6,10-11,13,15-16,18,25-26H,7-9H2,1-5H3/t10-,11+,13-,15+,16-,18-,19+,20-,21-,22+/m1/s1

InChIKey:
PTNGNIZYEVURDF-FCESQLEQSA-N

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

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: 3.378

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Chemical structure download