(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione

Details

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Internal ID c7079c67-1628-475e-b83e-37e0fb929be4
Taxonomy Organoheterocyclic compounds > Benzopyrans
IUPAC Name (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
SMILES (Canonical) CC1=C(C2=C(CCC(O2)(C)C=CC=C(C)C)C(=O)C1=O)CC=C(C)C
SMILES (Isomeric) CC1=C(C2=C(CC[C@](O2)(C)/C=C/C=C(C)C)C(=O)C1=O)CC=C(C)C
InChI InChI=1S/C22H28O3/c1-14(2)8-7-12-22(6)13-11-18-20(24)19(23)16(5)17(21(18)25-22)10-9-15(3)4/h7-9,12H,10-11,13H2,1-6H3/b12-7+/t22-/m0/s1
InChI Key GUOKAKKTKIBLPW-CGIBVWHJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H28O3
Molecular Weight 340.50 g/mol
Exact Mass 340.20384475 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 4.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione

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 93.12% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.82% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.17% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.16% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.24% 96.09%
CHEMBL2581 P07339 Cathepsin D 84.66% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.96% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.72% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.28% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.73% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.41% 89.00%

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.
Peperomia obtusifolia

Cross-Links

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PubChem 163004757
LOTUS LTS0085480
wikiData Q105020322