Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018080

Phytochemical name: [(2Z)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienyl] acetate

Synonymous chemical names:
[(2Z)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienyl] acetate

External chemical identifiers:
CID:CID_101673680

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Chemical structure information

SMILES:
CC(=O)OC/C(=C\CCC(=C)[C@@H]1CCC(=CC1)C)/C

InChI:
InChI=1S/C17H26O2/c1-13-8-10-17(11-9-13)15(3)7-5-6-14(2)12-19-16(4)18/h6,8,17H,3,5,7,9-12H2,1-2,4H3/b14-6-/t17-/m0/s1

InChIKey:
BSYWXGDMWUUHDZ-ZRBJYGNNSA-N

DeepSMILES:
CC=O)OC/C=C\CCC=C)[C@@H]CCC=CC6))C)))))))))/C

Functional groups:
COC(C)=O, C/C=C(\C)C, C=C(C)C, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

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: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 2.645

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Chemical structure download