Summary

IMPPAT Phytochemical identifier: IMPHY003599

Phytochemical name: (8S,8aS)-8-hydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one

Synonymous chemical names:
nehipetol

External chemical identifiers:
CID:101289704

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Chemical structure information

SMILES:
CC1=C2C(=O)c3c(C[C@@]2([C@H](CC1)O)C)occ3C

InChI:
InChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)6-10-12(9(2)7-18-10)14(17)13(8)15/h7,11,16H,4-6H2,1-3H3/t11-,15+/m0/s1

InChIKey:
PFIXJSCFTAVWBW-XHDPSFHLSA-N

DeepSMILES:
CC=CC=O)ccC[C@@]6[C@H]CC%10))O))C)))occ5C

Functional groups:
CO, cC(=O)C(C)=C(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=CCCCC2Cc2occc21

Scaffold Graph/Node level:
OC1C2CCCCC2CC2OCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCC21

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 2.899

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Chemical structure download