Summary

IMPPAT Phytochemical identifier: IMPHY005178

Phytochemical name: Picriside B

Synonymous chemical names:
picriside b

External chemical identifiers:
CID:21636024, ChEMBL:CHEMBL3622768, ZINC:ZINC000116460758, SureChEMBL:SCHEMBL1535982

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC/C/2=C[C@H]3OC(=O)C(=C)[C@@H]3CC/C(=C/CC2)/C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H30O8/c1-11-4-3-5-13(8-15-14(7-6-11)12(2)20(26)28-15)10-27-21-19(25)18(24)17(23)16(9-22)29-21/h4,8,14-19,21-25H,2-3,5-7,9-10H2,1H3/b11-4+,13-8-/t14-,15+,16+,17+,18-,19+,21+/m0/s1

InChIKey:
OEDNDLHBXUIYOG-VXBUZGHMSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC/C=C[C@H]OC=O)C=C)[C@@H]5CC/C=C/CC%13)))/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=C(COC3CCCCO3)CCC=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CC(COC3CCCCO3)CCCCCCC21

Scaffold Graph level:
CC1CC2CC(CCC3CCCCC3)CCCCCCC2C1C

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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: 3.071

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Chemical structure download