Summary

IMPPAT Phytochemical identifier: IMPHY017885

Phytochemical name: (E)-Nuciferol isobutyrate

Synonymous chemical names:
(e)-nuciferol isobutyrate

External chemical identifiers:
CID:91753654

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Chemical structure information

SMILES:
C/C(=CCCC(c1ccc(cc1)C)C)/OC(=O)C(C)C

InChI:
InChI=1S/C18H26O2/c1-13(2)18(19)20-16(5)8-6-7-15(4)17-11-9-14(3)10-12-17/h8-13,15H,6-7H2,1-5H3/b16-8+

InChIKey:
HPZWBNSNFMOEME-LZYBPNLTSA-N

DeepSMILES:
C/C=CCCCcccccc6))C)))))C)))))/OC=O)CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 0.519

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Chemical structure download