(4R)-3-[(E)-6-(furan-3-yl)-3-methylhex-3-enyl]-2-methyl-4-propan-2-ylcyclopent-2-en-1-one

Details

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Internal ID 92c19001-9e6e-473d-a62c-0fbaa35790db
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (4R)-3-[(E)-6-(furan-3-yl)-3-methylhex-3-enyl]-2-methyl-4-propan-2-ylcyclopent-2-en-1-one
SMILES (Canonical) CC1=C(C(CC1=O)C(C)C)CCC(=CCCC2=COC=C2)C
SMILES (Isomeric) CC1=C([C@H](CC1=O)C(C)C)CC/C(=C/CCC2=COC=C2)/C
InChI InChI=1S/C20H28O2/c1-14(2)19-12-20(21)16(4)18(19)9-8-15(3)6-5-7-17-10-11-22-13-17/h6,10-11,13-14,19H,5,7-9,12H2,1-4H3/b15-6+/t19-/m1/s1
InChI Key ZVHLCWDOBXXLQC-SSWSSLRGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28O2
Molecular Weight 300.40 g/mol
Exact Mass 300.208930132 g/mol
Topological Polar Surface Area (TPSA) 30.20 Ų
XlogP 4.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R)-3-[(E)-6-(furan-3-yl)-3-methylhex-3-enyl]-2-methyl-4-propan-2-ylcyclopent-2-en-1-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
CHEMBL2581 P07339 Cathepsin D 96.39% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.82% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.52% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.95% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.04% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 88.94% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.82% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.09% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.64% 85.14%
CHEMBL2039 P27338 Monoamine oxidase B 87.19% 92.51%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.80% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.52% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.32% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.17% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.41% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 81.24% 93.31%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.59% 93.65%

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.
Xylocarpus granatum

Cross-Links

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PubChem 11781570
LOTUS LTS0128514
wikiData Q105163555