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Eleutheroside L

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 be137a80-18a7-476f-a069-e3015cf56250
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)O
InChI InChI=1S/C59H96O25/c1-24-34(61)38(65)43(70)50(77-24)80-30-23-76-49(42(69)37(30)64)82-33-13-14-56(7)31(55(33,5)6)12-15-58(9)32(56)11-10-26-27-20-54(3,4)16-18-59(27,19-17-57(26,58)8)53(74)84-52-45(72)40(67)36(63)29(81-52)22-75-48-46(73)41(68)47(28(21-60)79-48)83-51-44(71)39(66)35(62)25(2)78-51/h10,24-25,27-52,60-73H,11-23H2,1-9H3
InChI Key HIFPOHSXFYSEJA-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C59H96O25
Molecular Weight 1205.40 g/mol
Exact Mass 1204.62406854 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.52
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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DTXSID601099294
35790-96-6
O-6-Deoxy-alpha-L-mannopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl (3beta)-3-[[4-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy]olean-12-en-28-oate

2D Structure

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2D Structure of Eleutheroside L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7499 74.99%
Caco-2 - 0.8766 87.66%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8197 81.97%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.8908 89.08%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate - 0.5783 57.83%
CYP3A4 substrate + 0.7380 73.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.7505 75.05%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7466 74.66%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.9558 95.58%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7874 78.74%
Androgen receptor binding + 0.7366 73.66%
Thyroid receptor binding + 0.5907 59.07%
Glucocorticoid receptor binding + 0.7832 78.32%
Aromatase binding + 0.6838 68.38%
PPAR gamma + 0.8290 82.90%
Honey bee toxicity - 0.6132 61.32%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5095 50.95%
Fish aquatic toxicity + 0.9603 96.03%

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 99.28% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.11% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.65% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.78% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.72% 97.36%
CHEMBL2581 P07339 Cathepsin D 90.46% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.20% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.72% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.04% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.85% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.71% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.55% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.13% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.35% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 83.81% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 82.83% 92.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.82% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.65% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.60% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.32% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.25% 97.33%
CHEMBL5028 O14672 ADAM10 80.98% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.26% 91.19%

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.
Eleutherococcus senticosus

Cross-Links

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PubChem 131752117
LOTUS LTS0114203
wikiData Q105028828