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Urinaligran

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 591253fd-3623-4c40-8345-8e13d46ab7e8
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
IUPAC Name 5-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole
SMILES (Canonical) COCC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)COC
SMILES (Isomeric) COC[C@@H]1[C@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)COC
InChI InChI=1S/C22H24O7/c1-23-9-15-16(10-24-2)22(14-4-6-18-20(8-14)28-12-26-18)29-21(15)13-3-5-17-19(7-13)27-11-25-17/h3-8,15-16,21-22H,9-12H2,1-2H3/t15-,16-,21-,22+/m1/s1
InChI Key OKHVLOVLWZENIM-AJAKECSLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24O7
Molecular Weight 400.40 g/mol
Exact Mass 400.15220310 g/mol
Topological Polar Surface Area (TPSA) 64.60 Ų
XlogP 2.80

Synonyms

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1,3-benzodioxole, 5,5'-[(2R,3S,4S,5S)-tetrahydro-3,4-bis(methoxymethyl)-2,5-furandiyl]bis-
InChI=1/C22H24O7/c1-23-9-15-16(10-24-2)22(14-4-6-18-20(8-14)28-12-26-18)29-21(15)13-3-5-17-19(7-13)27-11-25-17/h3-8,15-16,21-22H,9-12H2,1-2H3/t15-,16-,21-,22+/m1/s
rel-5,5'-[(2R,3S,4S,5S)-3,4-bis(methoxymethyl)tetrahydrofuran-2,5-diyl]bis(1,3-benzodioxole)

2D Structure

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2D Structure of Urinaligran

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 97.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.50% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.02% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.46% 94.80%
CHEMBL3401 O75469 Pregnane X receptor 89.09% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.92% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.18% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.29% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.04% 96.77%
CHEMBL2581 P07339 Cathepsin D 86.03% 98.95%
CHEMBL4208 P20618 Proteasome component C5 83.60% 90.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.68% 80.96%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.46% 96.00%

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.
Phyllanthus urinaria

Cross-Links

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PubChem 637287
LOTUS LTS0081252
wikiData Q105193552