7,8-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

Details

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Internal ID 83335b8d-e41c-48ee-9982-38d4b28f8899
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
IUPAC Name 7,8-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILES (Canonical) C1=CC(=O)OC2=C(C(=CC(=C21)OC3C(C(C(C(O3)CO)O)O)O)O)O
SMILES (Isomeric) C1=CC(=O)OC2=C(C(=CC(=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI InChI=1S/C15H16O10/c16-4-8-11(20)12(21)13(22)15(24-8)23-7-3-6(17)10(19)14-5(7)1-2-9(18)25-14/h1-3,8,11-13,15-17,19-22H,4H2/t8-,11-,12+,13-,15-/m1/s1
InChI Key PLFYQNVCASZNHO-AHOLTJJISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H16O10
Molecular Weight 356.28 g/mol
Exact Mass 356.07434670 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP -1.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,8-dihydroxy-5-[(2S,3R,4S,5S,6R)-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 99.66% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.02% 94.00%
CHEMBL220 P22303 Acetylcholinesterase 92.12% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.93% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.04% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.95% 95.56%
CHEMBL3194 P02766 Transthyretin 89.57% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.34% 94.45%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.52% 83.57%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.66% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.23% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 84.85% 94.73%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.17% 89.62%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.81% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.51% 95.89%

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 101923601
LOTUS LTS0054589
wikiData Q105210889