(2R,3R)-2-(3,4-dihydroxyphenyl)-6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

Details

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Internal ID 8aa714f4-d34e-4da3-941b-cfe314e33de6
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans > 6-prenylated flavanones
IUPAC Name (2R,3R)-2-(3,4-dihydroxyphenyl)-6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C=C3)O)O)O)C)C
SMILES (Isomeric) CC(=CCCC(=CCC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)O)O)C)C
InChI InChI=1S/C25H28O7/c1-13(2)5-4-6-14(3)7-9-16-18(27)12-20-21(22(16)29)23(30)24(31)25(32-20)15-8-10-17(26)19(28)11-15/h5,7-8,10-12,24-29,31H,4,6,9H2,1-3H3/t24-,25+/m0/s1
InChI Key UESFDRVOHWXYIQ-LOSJGSFVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H28O7
Molecular Weight 440.50 g/mol
Exact Mass 440.18350323 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 5.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R)-2-(3,4-dihydroxyphenyl)-6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2,3-dihydrochromen-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 99.54% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.15% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 96.22% 94.73%
CHEMBL2581 P07339 Cathepsin D 91.96% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.03% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.84% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.29% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.57% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.35% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.60% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.39% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.61% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.71% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.59% 92.08%

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.
Macaranga alnifolia

Cross-Links

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PubChem 162932172
LOTUS LTS0018258
wikiData Q105271109