Summary

IMPPAT Phytochemical identifier: IMPHY000978

Phytochemical name: Granilin

Synonymous chemical names:
granilin

External chemical identifiers:
CID:442254, ChEBI:5536

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Chemical structure information

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

InChI:
InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m1/s1

InChIKey:
ZEIYNPAINVEWGP-NQHOMTGGSA-N

DeepSMILES:
O[C@H]C[C@@H]O)[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, 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: 3.715

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Chemical structure download