(R-(E,E))-6,10-Dimethyl-12-(3,3-dimethyloxiranyl)-5,9-dodecadien-2-one

Details

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Internal ID 5ccd5a11-56c1-4ff7-9adf-14c972bf107d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
IUPAC Name (5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
SMILES (Canonical) CC(=CCCC(=O)C)CCC=C(C)CCC1C(O1)(C)C
SMILES (Isomeric) C/C(=C\CCC(=O)C)/CC/C=C(\C)/CC[C@@H]1C(O1)(C)C
InChI InChI=1S/C18H30O2/c1-14(10-7-11-16(3)19)8-6-9-15(2)12-13-17-18(4,5)20-17/h9-10,17H,6-8,11-13H2,1-5H3/b14-10+,15-9+/t17-/m1/s1
InChI Key VZUCBUQOWZRZJJ-VRJBOTSMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H30O2
Molecular Weight 278.40 g/mol
Exact Mass 278.224580195 g/mol
Topological Polar Surface Area (TPSA) 29.60 Ų
XlogP 4.30

Synonyms

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5,9-Dodecadien-2-one, 6,10-dimethyl-12-(3,3-dimethyloxiranyl)-, (R-(E,E))-
66067-35-4

2D Structure

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2D Structure of (R-(E,E))-6,10-Dimethyl-12-(3,3-dimethyloxiranyl)-5,9-dodecadien-2-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.87% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 84.36% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.03% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.68% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.45% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 82.10% 91.19%
CHEMBL2039 P27338 Monoamine oxidase B 80.82% 92.51%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 6446781
LOTUS LTS0150331
wikiData Q76387769