Summary

IMPPAT Phytochemical identifier: IMPHY003628

Phytochemical name: [(1S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate

Synonymous chemical names:
tussilagone

External chemical identifiers:
CID:102004872, ZINC:ZINC000299817435, MolPort-039-339-148

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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)CC(=O)[C@@H]2[C@@H](OC(=O)C)C)/C

InChI:
InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17-,18-,20+,22-,23-/m0/s1

InChIKey:
CFUPNMDNSQIWBB-IUYOBALFSA-N

DeepSMILES:
CC/C=C/C=O)O[C@@H]C[C@@H]CC)C))[C@H][C@H]C6=C))CC=O)[C@@H]5[C@@H]OC=O)C)))C)))))))))))))/C

Functional groups:
C/C(C)=C/C(=O)OC, C=C(C)C, CC(=O)OC, CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CC(=O)CC12

Scaffold Graph/Node level:
CC1CCCC2CC(O)CC12

Scaffold Graph level:
CC1CC2CCCC(C)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Oplopane sesquiterpenoids

NP-Likeness score: 2.675

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Chemical structure download