Summary

IMPPAT Phytochemical identifier: IMPHY009021

Phytochemical name: Phytuberol

Synonymous chemical names:
phytuberol

External chemical identifiers:
CID:15601426, FDASRS:Z77VOK36QF, SureChEMBL:SCHEMBL5912203

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Chemical structure information

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

InChI:
InChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3/t11-,13+,14-,15-/m1/s1

InChIKey:
ZOEXGOVAOFIZLY-FAAHXZRKSA-N

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

Functional groups:
C1=COCC1, CO, COC

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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: 2.264

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Chemical structure download