Summary

IMPPAT Phytochemical identifier: IMPHY009075

Phytochemical name: Plucheoside A

Synonymous chemical names:
plucheoside a

External chemical identifiers:
CID:101831550

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Chemical structure information

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

InChI:
InChI=1S/C21H32O8/c1-10-5-4-6-11(2)14(8-13-12(3)20(26)27-15(13)7-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h6-7,12-19,21-25H,4-5,8-9H2,1-3H3/b10-7-,11-6-/t12-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1

InChIKey:
RABRMIJDHUKSES-RBQVGJONSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@@H][C@@H]/C=CCC/C=C%10/C)))))/C)))OC=O)[C@H]5C)))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(OC3CCCCO3)C=CCCC=CC2O1

Scaffold Graph/Node level:
OC1CC2CC(OC3CCCCO3)CCCCCCC2O1

Scaffold Graph level:
CC1CC2CCCCCCC(CC3CCCCC3)CC2C1

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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: 2.867

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Chemical structure download