Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001828

Phytochemical name: Plumieride

Synonymous chemical names:
plumieride, Plumieride

External chemical identifiers:
CID:CID_72319, ChEMBL:CHEMBL464470, ChEBI:CHEBI:8275, ZINC:ZINC000004098351, FDASRS:71A048XW8V, SureChEMBL:SCHEMBL419720, MolPort-019-937-205

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1

InChIKey:
AOPMSFXOYJXDNJ-IRFSQMTFSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@]C=C5))OC=O)C=C5)[C@@H]O)C))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, CC=CC, CC1=CCOC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2(C=CC3C=COC(OC4CCCCO4)C32)O1

Scaffold Graph/Node level:
OC1CCC2(CCC3CCOC(OC4CCCCO4)C32)O1

Scaffold Graph level:
CC1CCC2(CCC3CCCC(CC4CCCCC4)C32)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 glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.661

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Chemical structure download