Summary

IMPPAT Phytochemical identifier: IMPHY012361

Phytochemical name: Naphtho(1,2-b)furan-2(3H)-one, 4-(acetyloxy)decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-, (3aR,4R,5aR,6R,9aS,9bR)-

Synonymous chemical names:
liriodenolide, beta-, β-liriodenolide

External chemical identifiers:
CID:155340

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@]2(C)[C@H](O)CCC(=C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2

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

InChIKey:
REKMRDLPINOZME-MMCSFCSJSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@]C)[C@H]O)CCC=C)[C@@H]6[C@@H][C@@H]%10C=C)C=O)O5

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=C1C(=O)OC2C1CCC1CCCC(=C)C12

Scaffold Graph/Node level:
CC1CCCC2CCC3C(C)C(O)OC3C12

Scaffold Graph level:
CC1CC2C(CCC3CCCC(C)C32)C1C

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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: 3.628

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Chemical structure download