Summary

IMPPAT Phytochemical identifier: IMPHY009099

Phytochemical name: Picrasin G

Synonymous chemical names:
picrasin g

External chemical identifiers:
CID:182244, ChEBI:80894, ZINC:ZINC000006031329

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Chemical structure information

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

InChI:
InChI=1S/C21H28O7/c1-9-6-12(22)18(25)19(3)11(9)7-13-20(4)17(19)15(24)16(27-5)10(2)21(20,26)8-14(23)28-13/h9,11-13,17,22,26H,6-8H2,1-5H3/t9-,11+,12+,13-,17-,19+,20-,21-/m1/s1

InChIKey:
WUGDTWXOAUNOCM-NJECMDHZSA-N

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

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: 3.125

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Chemical structure download