Summary

IMPPAT Phytochemical identifier: IMPHY008776

Phytochemical name: Pulchellin E

Synonymous chemical names:
pulchellin e

External chemical identifiers:
CID:101297637, ZINC:ZINC000105331284

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@H](O)C[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C

InChI:
InChI=1S/C17H22O5/c1-8-11-5-12-9(2)15(21-10(3)18)13(19)6-17(12,4)7-14(11)22-16(8)20/h11-15,19H,1-2,5-7H2,3-4H3/t11-,12+,13-,14-,15-,17-/m1/s1

InChIKey:
SLPRVQMWUDZQNX-DZGCXMPZSA-N

DeepSMILES:
CC=O)O[C@H][C@H]O)C[C@][C@H]C6=C))C[C@H][C@@H]C6)OC=O)C5=C))))))))C

Functional groups:
C=C(C)C, C=C1CCOC1=O, CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CC3OC(=O)C(=C)C3CC12

Scaffold Graph/Node level:
CC1CCCC2CC3OC(O)C(C)C3CC12

Scaffold Graph level:
CC1CC2CC3CCCC(C)C3CC2C1C

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.112

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Chemical structure download