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Asparagoside 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 564710fd-5711-4367-ae91-f0b4f290020e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-[16-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
InChI InChI=1S/C45H76O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3
InChI Key STAKUOVRJNVEFG-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C45H76O19
Molecular Weight 921.10 g/mol
Exact Mass 920.49808019 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -1.78
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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CHEBI:197033
2-[4-[16-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2D Structure

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2D Structure of Asparagoside E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5246 52.46%
Caco-2 - 0.8807 88.07%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8870 88.70%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.6937 69.37%
P-glycoprotein inhibitior + 0.7373 73.73%
P-glycoprotein substrate + 0.5337 53.37%
CYP3A4 substrate + 0.7443 74.43%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8288 82.88%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.5659 56.59%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7878 78.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7683 76.83%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8502 85.02%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8241 82.41%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8123 81.23%
Androgen receptor binding + 0.6222 62.22%
Thyroid receptor binding - 0.5465 54.65%
Glucocorticoid receptor binding + 0.5444 54.44%
Aromatase binding + 0.6496 64.96%
PPAR gamma + 0.7319 73.19%
Honey bee toxicity - 0.5991 59.91%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7523 75.23%

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 98.13% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.34% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.49% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.42% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.14% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.40% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 92.65% 98.10%
CHEMBL233 P35372 Mu opioid receptor 90.80% 97.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.55% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.52% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.47% 97.25%
CHEMBL4581 P52732 Kinesin-like protein 1 90.47% 93.18%
CHEMBL226 P30542 Adenosine A1 receptor 89.71% 95.93%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.66% 95.36%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.64% 96.61%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.44% 98.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.73% 97.29%
CHEMBL220 P22303 Acetylcholinesterase 87.29% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 87.19% 92.98%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.83% 93.56%
CHEMBL206 P03372 Estrogen receptor alpha 86.56% 97.64%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.42% 98.46%
CHEMBL2996 Q05655 Protein kinase C delta 86.20% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.69% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.91% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.63% 95.58%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.62% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.02% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.63% 97.86%
CHEMBL5255 O00206 Toll-like receptor 4 83.54% 92.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.87% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.61% 92.94%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.28% 92.78%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.18% 91.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.02% 95.50%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 82.00% 87.38%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.74% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.47% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.37% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.90% 82.50%
CHEMBL242 Q92731 Estrogen receptor beta 80.80% 98.35%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.04% 92.32%

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.
Asparagus officinalis
Smilax aspera

Cross-Links

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PubChem 131751196
LOTUS LTS0216701
wikiData Q105260085