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Ypsilandroside E

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 3ca35a68-6438-422d-a7b9-3d6e1fc4b31e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4R,5R,6S)-2-[[(3R,4R,5S)-3-hydroxy-5-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H70O16/c1-19-9-12-44(55-16-19)20(2)30-28(60-44)14-27-25-8-7-23-13-24(10-11-41(23,5)26(25)15-29(45)42(27,30)6)58-40-37(59-39-36(51)34(49)32(47)22(4)57-39)43(52,18-54-40)17-53-38-35(50)33(48)31(46)21(3)56-38/h7,19-22,24-40,45-52H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38-,39+,40+,41+,42-,43-,44-/m1/s1
InChI Key RWDHONNKYUKKQA-OIABTDEESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70O16
Molecular Weight 855.00 g/mol
Exact Mass 854.46638614 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.85
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ypsilandroside E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7636 76.36%
Caco-2 - 0.8862 88.62%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7087 70.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8806 88.06%
OATP1B3 inhibitior + 0.9454 94.54%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9166 91.66%
P-glycoprotein inhibitior + 0.7337 73.37%
P-glycoprotein substrate + 0.7073 70.73%
CYP3A4 substrate + 0.7372 73.72%
CYP2C9 substrate - 0.7908 79.08%
CYP2D6 substrate - 0.8285 82.85%
CYP3A4 inhibition - 0.9331 93.31%
CYP2C9 inhibition - 0.9292 92.92%
CYP2C19 inhibition - 0.9186 91.86%
CYP2D6 inhibition - 0.9213 92.13%
CYP1A2 inhibition - 0.8952 89.52%
CYP2C8 inhibition + 0.8230 82.30%
CYP inhibitory promiscuity - 0.9121 91.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4604 46.04%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9136 91.36%
Skin irritation + 0.5329 53.29%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.7388 73.88%
Human Ether-a-go-go-Related Gene inhibition + 0.7975 79.75%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.8551 85.51%
skin sensitisation - 0.9043 90.43%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6764 67.64%
Acute Oral Toxicity (c) I 0.5700 57.00%
Estrogen receptor binding + 0.8422 84.22%
Androgen receptor binding + 0.7289 72.89%
Thyroid receptor binding - 0.5510 55.10%
Glucocorticoid receptor binding + 0.6429 64.29%
Aromatase binding + 0.6855 68.55%
PPAR gamma + 0.7643 76.43%
Honey bee toxicity - 0.6200 62.00%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9452 94.52%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.91% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.96% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.92% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.04% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.03% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.13% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.23% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.77% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.60% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.24% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.04% 92.94%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 86.42% 98.99%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.46% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.15% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.70% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.38% 91.07%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.28% 97.53%
CHEMBL2581 P07339 Cathepsin D 83.62% 98.95%
CHEMBL255 P29275 Adenosine A2b receptor 83.60% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 83.58% 90.17%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.22% 94.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.95% 95.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.91% 94.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.95% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 81.94% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.57% 95.89%
CHEMBL5028 O14672 ADAM10 81.53% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.31% 97.36%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.21% 97.28%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.03% 91.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.56% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.30% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 44481515
LOTUS LTS0211898
wikiData Q105246453