Summary

IMPPAT Phytochemical identifier: IMPHY009797

Phytochemical name: Plucheoside E

Synonymous chemical names:
plucheoside e (eudesmane sesquiterpenes)

External chemical identifiers:
CID:101600461, ZINC:ZINC000238763068

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Chemical structure information

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

InChI:
InChI=1S/C21H36O7/c1-11-5-6-15(21(4)8-7-12(9-13(11)21)20(2,3)26)28-19-18(25)17(24)16(23)14(10-22)27-19/h12-19,22-26H,1,5-10H2,2-4H3/t12-,13+,14-,15-,16-,17+,18-,19+,21-/m1/s1

InChIKey:
XOAJALCOPPOCQU-NZCZKXKFSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CCC=C)[C@H][C@@]6C)CC[C@H]C6)CO)C)C))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C=C(C)C, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC(OC2CCCCO2)C2CCCCC12

Scaffold Graph/Node level:
CC1CCC(OC2CCCCO2)C2CCCCC12

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C2CCCCC12

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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: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.986

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Chemical structure download