8-Hydroxy-7-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

Details

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Internal ID 57282374-33ae-4475-aa4c-c925a8b3e9c3
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
IUPAC Name 8-hydroxy-7-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILES (Canonical) COC1=C(C2=C(C=CC(=O)O2)C(=C1)OC3C(C(C(C(O3)CO)O)O)O)O
SMILES (Isomeric) COC1=C(C2=C(C=CC(=O)O2)C(=C1)OC3C(C(C(C(O3)CO)O)O)O)O
InChI InChI=1S/C16H18O10/c1-23-8-4-7(6-2-3-10(18)26-15(6)12(8)20)24-16-14(22)13(21)11(19)9(5-17)25-16/h2-4,9,11,13-14,16-17,19-22H,5H2,1H3
InChI Key GACAQDCDSSPHBY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H18O10
Molecular Weight 370.31 g/mol
Exact Mass 370.08999677 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP -0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-Hydroxy-7-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-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 99.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.65% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.04% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.25% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 90.08% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.47% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.13% 96.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.08% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.92% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.98% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.22% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.72% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 83.32% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.09% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.91% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.94% 86.33%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.23% 94.03%

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.
Tetraphis pellucida

Cross-Links

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PubChem 163072771
LOTUS LTS0058706
wikiData Q105005295