NCGC00384849-01_C21H34O10_2H-Cyclohepta[b]furan-2-one, 4-acetyl-6-[1-(beta-D-glucopyranosyloxy)-1-methylethyl]octahydro-8a-(hydroxymethyl)-, (3aS,4R,6R,8aR)-

Details

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Internal ID 94b65f7d-22c3-41c3-a639-d861545aa37c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one
SMILES (Canonical) CC(=O)C1CC(CCC2(C1CC(=O)O2)CO)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O
SMILES (Isomeric) CC(=O)[C@@H]1C[C@@H](CC[C@@]2([C@H]1CC(=O)O2)CO)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI InChI=1S/C21H34O10/c1-10(24)12-6-11(4-5-21(9-23)13(12)7-15(25)30-21)20(2,3)31-19-18(28)17(27)16(26)14(8-22)29-19/h11-14,16-19,22-23,26-28H,4-9H2,1-3H3/t11-,12+,13+,14-,16-,17+,18-,19+,21+/m1/s1
InChI Key HIJTUHQXWSDVSN-IBYSJJMLSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C21H34O10
Molecular Weight 446.50 g/mol
Exact Mass 446.21519728 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP -1.60

Synonyms

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NCGC00384849-01_C21H34O10_2H-Cyclohepta[b]furan-2-one, 4-acetyl-6-[1-(beta-D-glucopyranosyloxy)-1-methylethyl]octahydro-8a-(hydroxymethyl)-, (3aS,4R,6R,8aR)-

2D Structure

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2D Structure of NCGC00384849-01_C21H34O10_2H-Cyclohepta[b]furan-2-one, 4-acetyl-6-[1-(beta-D-glucopyranosyloxy)-1-methylethyl]octahydro-8a-(hydroxymethyl)-, (3aS,4R,6R,8aR)-

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 99.23% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.04% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.92% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.18% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.92% 96.61%
CHEMBL2581 P07339 Cathepsin D 92.91% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.00% 89.00%
CHEMBL1871 P10275 Androgen Receptor 86.10% 96.43%
CHEMBL2996 Q05655 Protein kinase C delta 84.69% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.22% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.00% 89.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.02% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.67% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 82.60% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.30% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 82.00% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.88% 97.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.54% 100.00%

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.
Atractylodes lancea

Cross-Links

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PubChem 11812348
LOTUS LTS0261756
wikiData Q105028884