rathbunioside R2

Details

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Internal ID fc155b19-10eb-45cd-857a-52e597de68cd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol
SMILES (Canonical) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)O)OC5C(C(C(CO5)O)O)O
SMILES (Isomeric) C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)[C@H]2C[C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(CC[C@@H](C5)O)C)O)O)C)O
InChI InChI=1S/C32H56O9/c1-16(2)24(41-29-28(38)27(37)23(35)15-40-29)7-6-17(3)21-13-22(34)26-19-12-25(36)32(39)14-18(33)8-11-31(32,5)20(19)9-10-30(21,26)4/h16-29,33-39H,6-15H2,1-5H3/t17-,18+,19-,20+,21-,22+,23-,24+,25-,26-,27+,28-,29+,30-,31-,32+/m1/s1
InChI Key QUFRHILJEYKJJI-QNOBMSCSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H56O9
Molecular Weight 584.80 g/mol
Exact Mass 584.39243336 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 2.60

Synonyms

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CHEMBL445528
(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-10,13-Dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol

2D Structure

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2D Structure of rathbunioside R2

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.65% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.25% 95.58%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.65% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.60% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.20% 82.69%
CHEMBL226 P30542 Adenosine A1 receptor 93.07% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.92% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.09% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.99% 89.05%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.83% 85.31%
CHEMBL4302 P08183 P-glycoprotein 1 90.48% 92.98%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.41% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.87% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.42% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.51% 90.17%
CHEMBL237 P41145 Kappa opioid receptor 86.88% 98.10%
CHEMBL2581 P07339 Cathepsin D 86.13% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.04% 90.71%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.53% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.36% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.55% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.61% 95.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.31% 97.31%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 83.19% 99.17%
CHEMBL1871 P10275 Androgen Receptor 82.60% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.37% 97.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.29% 95.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.20% 82.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.92% 92.94%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.53% 96.47%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.09% 92.78%
CHEMBL5028 O14672 ADAM10 80.61% 97.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.27% 97.86%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.17% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.09% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10897201
LOTUS LTS0075292
wikiData Q105228135