Summary

IMPPAT Phytochemical identifier: IMPHY009020

Phytochemical name: Phytuberin

Synonymous chemical names:
phytuberin

External chemical identifiers:
CID:442387, ChEBI:8196, FDASRS:RR00OUQ5B6, SureChEMBL:SCHEMBL5912276

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Chemical structure information

SMILES:
CC(=O)OC([C@@H]1CC[C@@]2([C@@]3(C1)OC=C[C@@]3(C)OC2)C)(C)C

InChI:
InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1

InChIKey:
YARAJYKHRCCDLG-XLNGHYISSA-N

DeepSMILES:
CC=O)OC[C@@H]CC[C@@][C@@]C6)OC=C[C@@]5C)OC8)))))))C)))))C)C

Functional groups:
C1=COCC1, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2OCC3CCCCC32O1

Scaffold Graph/Node level:
C1CCC23OCCC2OCC3C1

Scaffold Graph level:
C1CCC23CCCC2CCC3C1

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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: Secoeudesmane sesquiterpenoids

NP-Likeness score: 2.02

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Chemical structure download