[(2E,4R,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate

Details

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Internal ID 6db6cb93-fe10-456e-ab45-4a3e2de8b82d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(2E,4R,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
SMILES (Canonical) CC(=CCCC(=CCC(C(=CCOC(=O)C)C)O)C)C
SMILES (Isomeric) CC(=CCC/C(=C/C[C@H](/C(=C/COC(=O)C)/C)O)/C)C
InChI InChI=1S/C17H28O3/c1-13(2)7-6-8-14(3)9-10-17(19)15(4)11-12-20-16(5)18/h7,9,11,17,19H,6,8,10,12H2,1-5H3/b14-9+,15-11+/t17-/m1/s1
InChI Key HQXONOCSVSHTIU-MFHMGLRASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H28O3
Molecular Weight 280.40 g/mol
Exact Mass 280.20384475 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 4.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2E,4R,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate

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 95.71% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.59% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.82% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 86.41% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.39% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.63% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 84.45% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.05% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 83.79% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.11% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.44% 89.50%

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.
Tanacetum odessanum

Cross-Links

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PubChem 163095512
LOTUS LTS0067190
wikiData Q105032486