Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007867

Phytochemical name: Mayurone

Synonymous chemical names:
(1aS,4aR,8aR)-4a,8,8-trimethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-one, mayurone

External chemical identifiers:
CID:CID_11481130

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Chemical structure information

SMILES:
O=C1C=C[C@@]2([C@]3([C@@H]1C3)C(C)(C)CCC2)C

InChI:
InChI=1S/C14H20O/c1-12(2)6-4-7-13(3)8-5-11(15)10-9-14(10,12)13/h5,8,10H,4,6-7,9H2,1-3H3/t10-,13-,14-/m1/s1

InChIKey:
MPIBOQKDJNGGSK-LERXQTSPSA-N

DeepSMILES:
O=CC=C[C@@][C@][C@@H]6C3))CC)C)CCC6)))))C

Functional groups:
CC=CC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCCCC23CC13

Scaffold Graph/Node level:
OC1CCC2CCCCC23CC13

Scaffold Graph level:
CC1CCC2CCCCC23CC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Thujopsane sesquiterpenoids

NP-Likeness score: 3.221

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Chemical structure download