Summary

IMPPAT Phytochemical identifier: IMPHY002669

Phytochemical name: Picriside C

Synonymous chemical names:
picriside c

External chemical identifiers:
CID:13855735

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Chemical structure information

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

InChI:
InChI=1S/C21H30O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,13-19,21-25H,3-4,6-7,9H2,1-2H3/b10-5+,11-8+/t13-,14-,15-,16+,17+,18-,19+,21+/m0/s1

InChIKey:
DMRCRRQHOSAUMP-QQZWNZOASA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C/C=CC)/CC[C@@H][C@H]/C=C/%10C)))OC=O)C5=C)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C/C(C)=CC, C/C=C(/C)C, C=C1CCOC1=O, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CC(OC3CCCCO3)CC=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC(OC3CCCCO3)CCCCCC21

Scaffold Graph level:
CC1CC2CCC(CC3CCCCC3)CCCCCC2C1C

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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: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.131

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Chemical structure download