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Evonoside

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 7d198c59-a96e-4bc7-b401-c7725e78ce3d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6S)-5-hydroxy-6-methyl-3,4-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-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)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)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]3CC[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
InChI InChI=1S/C41H64O18/c1-17-27(45)34(58-36-32(50)30(48)28(46)24(14-42)56-36)35(59-37-33(51)31(49)29(47)25(15-43)57-37)38(54-17)55-20-6-9-39(2)19(13-20)4-5-23-22(39)7-10-40(3)21(8-11-41(23,40)52)18-12-26(44)53-16-18/h12,17,19-25,27-38,42-43,45-52H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24+,25+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38-,39-,40+,41?/m0/s1
InChI Key XGXBZAKHPZJFOQ-RRAKZCAWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O18
Molecular Weight 844.90 g/mol
Exact Mass 844.40926519 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -1.90
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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Evonosid [German]
Evonosid
34431-62-4

2D Structure

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2D Structure of Evonoside

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 - 0.8888 88.88%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8184 81.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9219 92.19%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6962 69.62%
P-glycoprotein inhibitior + 0.7193 71.93%
P-glycoprotein substrate + 0.6761 67.61%
CYP3A4 substrate + 0.7114 71.14%
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 - 0.6451 64.51%
CYP inhibitory promiscuity - 0.9237 92.37%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5893 58.93%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9186 91.86%
Skin irritation - 0.5142 51.42%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.6824 68.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7939 79.39%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9231 92.31%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8452 84.52%
Acute Oral Toxicity (c) I 0.8499 84.99%
Estrogen receptor binding + 0.8059 80.59%
Androgen receptor binding + 0.8269 82.69%
Thyroid receptor binding - 0.6619 66.19%
Glucocorticoid receptor binding + 0.6091 60.91%
Aromatase binding + 0.6572 65.72%
PPAR gamma + 0.7126 71.26%
Honey bee toxicity - 0.6381 63.81%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
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 98.91% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.64% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.45% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.19% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.32% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.22% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.96% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.02% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.92% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.53% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.11% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 86.88% 95.93%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.14% 81.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.74% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.34% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 83.26% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.15% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.02% 93.04%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.33% 96.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.26% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.91% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.57% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.48% 92.94%

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 3037150
LOTUS LTS0139924
wikiData Q105327892