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Rhodexoside

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 16c36574-bb6c-48b5-b26b-fd2fb0fb1243
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[(3S,5R,8S,9S,10S,11R,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI InChI=1S/C35H54O14/c1-15-30(49-32-28(42)26(40)25(39)22(13-36)48-32)27(41)29(43)31(46-15)47-18-6-8-33(2)17(11-18)4-5-20-24(33)21(37)12-34(3)19(7-9-35(20,34)44)16-10-23(38)45-14-16/h10,15,17-22,24-32,36-37,39-44H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20+,21-,22-,24-,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-,35+/m1/s1
InChI Key JSZSULSFHPSNTE-OSUGLFFKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O14
Molecular Weight 698.80 g/mol
Exact Mass 698.35135639 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.75
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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39007-98-2
Card-20(22)-enolide, 3-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-11,14-dihydroxy-, (3beta,5beta,11alpha)-

2D Structure

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2D Structure of Rhodexoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8285 82.85%
Caco-2 - 0.8865 88.65%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8184 81.84%
OATP2B1 inhibitior - 0.7430 74.30%
OATP1B1 inhibitior + 0.9243 92.43%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.5677 56.77%
P-glycoprotein inhibitior + 0.6634 66.34%
P-glycoprotein substrate + 0.6229 62.29%
CYP3A4 substrate + 0.7236 72.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9010 90.10%
CYP3A4 inhibition - 0.9194 91.94%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9284 92.84%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.9197 91.97%
CYP2C8 inhibition - 0.6125 61.25%
CYP inhibitory promiscuity - 0.9237 92.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5893 58.93%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9271 92.71%
Skin irritation - 0.5142 51.42%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8035 80.35%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7467 74.67%
skin sensitisation - 0.9231 92.31%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7497 74.97%
Acute Oral Toxicity (c) I 0.8499 84.99%
Estrogen receptor binding + 0.8082 80.82%
Androgen receptor binding + 0.8177 81.77%
Thyroid receptor binding - 0.6892 68.92%
Glucocorticoid receptor binding + 0.5856 58.56%
Aromatase binding + 0.6907 69.07%
PPAR gamma + 0.6828 68.28%
Honey bee toxicity - 0.6391 63.91%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9475 94.75%

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 99.20% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.72% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.44% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.00% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.71% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.64% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.32% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 92.68% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.77% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.10% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.02% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.70% 92.94%
CHEMBL2581 P07339 Cathepsin D 87.67% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.71% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.51% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.41% 96.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.83% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.82% 96.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.59% 91.38%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.79% 81.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.97% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 81.13% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 80.93% 94.75%

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.
Dipcadi glaucum
Ornithogalum arcuatum

Cross-Links

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PubChem 123131910
LOTUS LTS0151006
wikiData Q105134677