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Anthenoside 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 6254a415-d3fc-4b3f-99ae-39cb15af2885
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (3R,5S,6S,7R,9R,10R,13R,16R,17R)-16-[(2R,3R,4R,5S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-3-hydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H70O14/c1-19(2)9-8-10-20(3)29-27(16-23-28-22(12-14-41(23,29)5)40(4)13-11-21(42)15-24(40)30(45)31(28)46)52-39-34(49)37(36(54-39)26(44)18-51-7)55-38-33(48)32(47)35(53-38)25(43)17-50-6/h19-22,24-27,29-39,42-49H,8-18H2,1-7H3/t20-,21-,22+,24-,25+,26+,27-,29+,30+,31-,32-,33-,34-,35+,36+,37-,38+,39-,40-,41+/m1/s1
InChI Key NPMVUFZESHCHRF-ZLHKTGAUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H70O14
Molecular Weight 787.00 g/mol
Exact Mass 786.47655690 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.40
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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CHEMBL1097916

2D Structure

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2D Structure of Anthenoside E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9182 91.82%
Caco-2 - 0.8746 87.46%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7221 72.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8684 86.84%
OATP1B3 inhibitior + 0.9164 91.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.5916 59.16%
P-glycoprotein inhibitior + 0.7132 71.32%
P-glycoprotein substrate + 0.6624 66.24%
CYP3A4 substrate + 0.7347 73.47%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8262 82.62%
CYP3A4 inhibition - 0.8855 88.55%
CYP2C9 inhibition - 0.7960 79.60%
CYP2C19 inhibition - 0.8592 85.92%
CYP2D6 inhibition - 0.9284 92.84%
CYP1A2 inhibition - 0.9056 90.56%
CYP2C8 inhibition + 0.5913 59.13%
CYP inhibitory promiscuity - 0.9412 94.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4467 44.67%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9126 91.26%
Skin irritation - 0.6308 63.08%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7188 71.88%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6676 66.76%
skin sensitisation - 0.8633 86.33%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.5815 58.15%
Acute Oral Toxicity (c) III 0.4091 40.91%
Estrogen receptor binding + 0.7825 78.25%
Androgen receptor binding + 0.7133 71.33%
Thyroid receptor binding - 0.5903 59.03%
Glucocorticoid receptor binding - 0.4864 48.64%
Aromatase binding + 0.6479 64.79%
PPAR gamma + 0.6680 66.80%
Honey bee toxicity - 0.6802 68.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9466 94.66%

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 99.04% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.94% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 98.19% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.90% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.69% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.59% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.33% 95.93%
CHEMBL4302 P08183 P-glycoprotein 1 94.19% 92.98%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.78% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.48% 95.89%
CHEMBL2581 P07339 Cathepsin D 92.62% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.89% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.12% 96.38%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.99% 98.05%
CHEMBL4581 P52732 Kinesin-like protein 1 88.52% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.97% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.73% 97.29%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.15% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.94% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.70% 89.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.55% 96.47%
CHEMBL242 Q92731 Estrogen receptor beta 84.18% 98.35%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.12% 92.88%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.05% 82.38%
CHEMBL1902 P62942 FK506-binding protein 1A 83.82% 97.05%
CHEMBL1907 P15144 Aminopeptidase N 83.78% 93.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.10% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.07% 96.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.12% 92.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.81% 91.03%
CHEMBL1871 P10275 Androgen Receptor 81.78% 96.43%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.11% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.04% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.58% 89.00%

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 46886868
LOTUS LTS0014637
wikiData Q105183138