Summary

IMPPAT Phytochemical identifier: IMPHY009336

Phytochemical name: picrasin B

Synonymous chemical names:
picrasin b

External chemical identifiers:
CID:12313355, ChEMBL:CHEMBL4544451, ChEBI:80890, ZINC:ZINC000056874331, MolPort-035-705-935

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Chemical structure information

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

InChI:
InChI=1S/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3/t9-,11+,12+,13+,14-,18+,20-,21+/m1/s1

InChIKey:
GESOKLRVLMVNMO-WCAPFRRUSA-N

DeepSMILES:
COC=CC)[C@@H]CC=O)O[C@H][C@@]6[C@H]C%10=O))[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(C(C)=O)=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C=CC(=O)C3C4C(=O)CCCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCC(C)C3C4C(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: 3.244

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Chemical structure download