Summary

IMPPAT Phytochemical identifier: IMPHY009049

Phytochemical name: Picrasin A

Synonymous chemical names:
picrasin a

External chemical identifiers:
CID:185611, ChEBI:80889, ZINC:ZINC000033833027

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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](O)C[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)C(=O)[C@H]1COC(=O)C1

InChI:
InChI=1S/C26H34O8/c1-12-6-16(32-5)23(31)25(3)14(12)8-18-26(4)17(9-20(29)34-18)24(2,10-15(27)21(25)26)22(30)13-7-19(28)33-11-13/h6,12-15,17-18,21,27H,7-11H2,1-5H3/t12-,13-,14+,15-,17+,18-,21-,24-,25+,26-/m1/s1

InChIKey:
BIJFTRIMTHYJOV-QRWZCSJESA-N

DeepSMILES:
COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@H]O)C[C@@][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C)C=O)[C@H]COC=O)C5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(C(=O)C2CCC3C4C(=O)C=CCC4CC4OC(=O)CC2C43)CO1

Scaffold Graph/Node level:
OC1CC(C(O)C2CCC3C4C(O)CCCC4CC4OC(O)CC2C43)CO1

Scaffold Graph level:
CC1CCC(C(C)C2CCC3C4C(C)CCCC4CC4CC(C)CC2C43)C1

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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: 3.023

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Chemical structure download