(E)-2-Methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-one

Details

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Internal ID 717ef2f6-7352-40fa-8d4e-ddcb9b19fa22
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-one
SMILES (Canonical) CC1=CCC(=C(C)CC(=O)C=C(C)C)CC1
SMILES (Isomeric) CC1=CC/C(=C(\C)/CC(=O)C=C(C)C)/CC1
InChI InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9H,6-8,10H2,1-4H3/b14-13-
InChI Key QEAHSEZXAQIWSW-YPKPFQOOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O
Molecular Weight 218.33 g/mol
Exact Mass 218.167065321 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.50

Synonyms

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(E)-.gamma.-Atlantone
QEAHSEZXAQIWSW-YPKPFQOOSA-N
(E)-2-Methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-one
108549-47-9
2-Hepten-4-one, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-, (6E)-
2-Hepten-4-one, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-, (E)-

2D Structure

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2D Structure of (E)-2-Methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.55% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.00% 94.73%
CHEMBL2581 P07339 Cathepsin D 88.29% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.94% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.22% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.04% 97.21%
CHEMBL4208 P20618 Proteasome component C5 82.01% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.62% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.18% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Curcuma longa

Cross-Links

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PubChem 91698330
NPASS NPC134188