(4R,5S,6S,7S,11S)-7-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

Details

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Internal ID 6c91b978-475e-41b8-94c9-1d7e4ee9b7e0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (4R,5S,6S,7S,11S)-7-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILES (Canonical) CC1C(C2C3C1(COC=C3C(=O)O2)O)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]2[C@H]3[C@@]1(COC=C3C(=O)O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI InChI=1S/C16H22O10/c1-5-12(26-15-11(20)10(19)9(18)7(2-17)24-15)13-8-6(14(21)25-13)3-23-4-16(5,8)22/h3,5,7-13,15,17-20,22H,2,4H2,1H3/t5-,7+,8-,9+,10-,11+,12-,13+,15-,16-/m0/s1
InChI Key AZDPGDNGMGSZEZ-MGFQIBOVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H22O10
Molecular Weight 374.34 g/mol
Exact Mass 374.12129689 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP -2.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R,5S,6S,7S,11S)-7-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-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 98.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.43% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.85% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.24% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.20% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.16% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.80% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.12% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 81.81% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.21% 97.36%
CHEMBL4208 P20618 Proteasome component C5 80.60% 90.00%

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.
Gelsemium sempervirens

Cross-Links

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PubChem 162951626
LOTUS LTS0123274
wikiData Q104921624