Summary

IMPPAT Phytochemical identifier: IMPHY015678

Phytochemical name: Eucalyptone

Synonymous chemical names:
eucalyptone

External chemical identifiers:
CID:91885002

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Chemical structure information

SMILES:
O=Cc1c(O)c(c(c(c1O)C=O)O)[C@H]([C@@]1(C)CCC(=O)C1[C@H]1[C@H](C1(C)C)CCC(=O)C)CC(C)C

InChI:
InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19-,22-,23?,28-/m1/s1

InChIKey:
KGPNGYABEKLGJP-VOUKFXJASA-N

DeepSMILES:
O=CccO)cccc6O))C=O)))O))[C@H][C@@]C)CCC=O)C5[C@H][C@H]C3C)C))CCC=O)C)))))))))))CCC)C

Functional groups:
CC(C)=O, cC=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(Cc2ccccc2)C1C1CC1

Scaffold Graph/Node level:
OC1CCC(CC2CCCCC2)C1C1CC1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1C1CC1

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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: Polyketides, Terpenoids

NP Classifier Superclass: Phloroglucinols, Sesquiterpenoids

NP Classifier Class: Aromadendrane sesquiterpenoids, Phloroglucinol-terpene hybrids

NP-Likeness score: 1.785

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Chemical structure download