Summary

IMPPAT Phytochemical identifier: IMPHY004272

Phytochemical name: Polygodial

Synonymous chemical names:
polygodial, tadeonal

External chemical identifiers:
CID:72503, ChEMBL:CHEMBL254550, ChEBI:8305, ZINC:ZINC000004098293, FDASRS:A00RAV0W57, SureChEMBL:SCHEMBL258239, MolPort-006-822-493

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Chemical structure information

SMILES:
O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O

InChI:
InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1

InChIKey:
AZJUJOFIHHNCSV-KCQAQPDRSA-N

DeepSMILES:
O=C[C@H]C=CC[C@@H][C@]6C)CCCC6C)C)))))))))C=O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organic oxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Drimane sesquiterpenoids

NP-Likeness score: 3.265

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Chemical structure download