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rathbunioside R2

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 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
Atomic LogP (AlogP) 1.96
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 7

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 (%)
Human Intestinal Absorption + 0.7087 70.87%
Caco-2 - 0.8409 84.09%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7027 70.27%
OATP2B1 inhibitior - 0.5807 58.07%
OATP1B1 inhibitior + 0.8592 85.92%
OATP1B3 inhibitior + 0.9078 90.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7542 75.42%
BSEP inhibitior - 0.8101 81.01%
P-glycoprotein inhibitior + 0.5812 58.12%
P-glycoprotein substrate + 0.6206 62.06%
CYP3A4 substrate + 0.7470 74.70%
CYP2C9 substrate - 0.7981 79.81%
CYP2D6 substrate - 0.8283 82.83%
CYP3A4 inhibition - 0.9146 91.46%
CYP2C9 inhibition - 0.8458 84.58%
CYP2C19 inhibition - 0.8690 86.90%
CYP2D6 inhibition - 0.9601 96.01%
CYP1A2 inhibition - 0.8430 84.30%
CYP2C8 inhibition + 0.5957 59.57%
CYP inhibitory promiscuity - 0.9502 95.02%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7281 72.81%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.6527 65.27%
Skin corrosion - 0.9495 94.95%
Ames mutagenesis + 0.5063 50.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7355 73.55%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6301 63.01%
skin sensitisation - 0.9154 91.54%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8864 88.64%
Acute Oral Toxicity (c) I 0.4901 49.01%
Estrogen receptor binding + 0.6133 61.33%
Androgen receptor binding + 0.7430 74.30%
Thyroid receptor binding - 0.5586 55.86%
Glucocorticoid receptor binding - 0.4696 46.96%
Aromatase binding + 0.5910 59.10%
PPAR gamma + 0.5574 55.74%
Honey bee toxicity - 0.5717 57.17%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9067 90.67%

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!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 10897201
LOTUS LTS0075292
wikiData Q105228135