Summary

IMPPAT Phytochemical identifier: IMPHY011052

Phytochemical name: Tussilagolactone

Synonymous chemical names:
tussilagolactone

External chemical identifiers:
CID:101641867

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Chemical structure information

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

InChI:
InChI=1S/C28H42O8/c1-10-15(5)12-22(30)34-21-13-20(14(3)4)25-23(17(21)7)28(35-26(31)16(6)11-2)36-27(32)24(25)18(8)33-19(9)29/h12,14,16,18,20-21,23-25,28H,7,10-11,13H2,1-6,8-9H3/b15-12+/t16?,18-,20+,21-,23+,24-,25+,28-/m1/s1

InChIKey:
BYLJOPYWVHDOGY-DJLXIMJHSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CC(=O)OCC12

Scaffold Graph/Node level:
CC1CCCC2CC(O)OCC12

Scaffold Graph level:
CC1CCC2C(C)CCCC2C1

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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: Oplopane sesquiterpenoids

NP-Likeness score: 2.348

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Chemical structure download