2-[(10-hydroxy-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID 351bb0b3-03d5-48f1-a770-b6762c1be6d6
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
IUPAC Name 2-[(10-hydroxy-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)O
SMILES (Isomeric) COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)O
InChI InChI=1S/C22H24O10/c1-28-13-5-4-10-12-8-29-14-6-9(2-3-11(14)20(12)32-21(10)17(13)25)30-22-19(27)18(26)16(24)15(7-23)31-22/h2-6,12,15-16,18-20,22-27H,7-8H2,1H3
InChI Key SODZZSVBHUWRIB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24O10
Molecular Weight 448.40 g/mol
Exact Mass 448.13694696 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(10-hydroxy-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 98.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.41% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.91% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.58% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.21% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.09% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 88.40% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.23% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.54% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.19% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.70% 95.56%
CHEMBL4208 P20618 Proteasome component C5 85.45% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.90% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.81% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 84.21% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.43% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.33% 92.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.90% 89.62%

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.
Glycyrrhiza pallidiflora

Cross-Links

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PubChem 73157777
LOTUS LTS0137572
wikiData Q105256882