Summary

IMPPAT Phytochemical identifier: IMPHY012842

Phytochemical name: Tanacetol B

Synonymous chemical names:
tanacetol b

External chemical identifiers:
CID:5458902, ChEBI:171712, FDASRS:ZVR767631F

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Chemical structure information

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

InChI:
InChI=1S/C17H28O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-16,19-20H,2,6-7,9-10H2,1,3-5H3/b11-8+/t14-,15+,16+/m1/s1

InChIKey:
WAGDOKQHNWIHJF-UHITTWDOSA-N

DeepSMILES:
CC=O)O[C@H]/C=CC)/CC[C@H]C[C@@H]C=C)C%10))O)))CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC=CCCCCC1

Scaffold Graph/Node level:
CC1CCCCCCCCC1

Scaffold Graph level:
CC1CCCCCCCCC1

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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: Germacrane sesquiterpenoids

NP-Likeness score: 2.988

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Chemical structure download