Summary

IMPPAT Phytochemical identifier: IMPHY009048

Phytochemical name: Picrasin C

Synonymous chemical names:
picrasin c

External chemical identifiers:
CID:182145, ChEBI:8203, ZINC:ZINC000008221350

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Chemical structure information

SMILES:
CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)C)[C@]1(C)[C@@H](C3)[C@H](C)C[C@@H](C1=O)O)C

InChI:
InChI=1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10-,11-,13+,14+,15+,16-,18+,19-,20+,22-,23+/m1/s1

InChIKey:
XTAVFXFXCFHNNF-SEMNJSAISA-N

DeepSMILES:
CO[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10OC=O)C))))[C@]C)[C@@H]C6)[C@H]C)C[C@@H]C6=O))O)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3C4C(=O)CCCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCCC3C4C(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: 3.245

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Chemical structure download