1-(3-Benzoylphenyl)ethyl [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate

Details

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Internal ID bb2c37d9-0fd1-42f0-9091-3821a62c5623
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzophenones
IUPAC Name 1-(3-benzoylphenyl)ethyl [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
SMILES (Canonical) CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)OC(=O)OC3C(C(C(C(O3)CO)O)O)O
SMILES (Isomeric) CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)OC(=O)OC3C(C(C(C(O3)CO)O)O)O
InChI InChI=1S/C22H24O9/c1-12(14-8-5-9-15(10-14)17(24)13-6-3-2-4-7-13)29-22(28)31-21-20(27)19(26)18(25)16(11-23)30-21/h2-10,12,16,18-21,23,25-27H,11H2,1H3
InChI Key IPFQAUNKOWALJM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24O9
Molecular Weight 432.40 g/mol
Exact Mass 432.14203234 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 1.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(3-Benzoylphenyl)ethyl [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate

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
CHEMBL2581 P07339 Cathepsin D 97.05% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.87% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.06% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.59% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 91.38% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 91.37% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.35% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.18% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.14% 95.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.21% 94.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.69% 96.00%
CHEMBL2535 P11166 Glucose transporter 84.59% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.99% 93.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.62% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.91% 94.08%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.31% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.16% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.70% 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.
Panax ginseng

Cross-Links

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PubChem 163012290
LOTUS LTS0064093
wikiData Q105117222