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Eryngiioside 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 a6110aa7-df9b-47ec-a618-0fb8bf9f2ed4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
InChI InChI=1S/C54H84O22/c1-11-23(2)45(68)76-42-43(70-24(3)57)54(22-56)26(18-49(42,4)5)25-12-13-30-51(8)16-15-32(50(6,7)29(51)14-17-52(30,9)53(25,10)19-31(54)59)72-48-41(75-47-37(64)35(62)34(61)28(20-55)71-47)39(38(65)40(74-48)44(66)67)73-46-36(63)33(60)27(58)21-69-46/h11-12,26-43,46-48,55-56,58-65H,13-22H2,1-10H3,(H,66,67)/b23-11-/t26-,27-,28+,29-,30+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40-,41+,42-,43-,46-,47-,48+,51-,52+,53+,54-/m0/s1
InChI Key JNZRVUUXJGGFKC-KNMQGJONSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H84O22
Molecular Weight 1085.20 g/mol
Exact Mass 1084.54542430 g/mol
Topological Polar Surface Area (TPSA) 348.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 0.35
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 12

Synonyms

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CHEMBL1094687
BDBM50317523

2D Structure

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2D Structure of Eryngiioside L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8703 87.03%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7281 72.81%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9483 94.83%
P-glycoprotein inhibitior + 0.7487 74.87%
P-glycoprotein substrate + 0.5157 51.57%
CYP3A4 substrate + 0.7449 74.49%
CYP2C9 substrate - 0.7978 79.78%
CYP2D6 substrate - 0.8976 89.76%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7838 78.38%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6978 69.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7331 73.31%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6839 68.39%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7520 75.20%
Androgen receptor binding + 0.7514 75.14%
Thyroid receptor binding + 0.5883 58.83%
Glucocorticoid receptor binding + 0.7888 78.88%
Aromatase binding + 0.6272 62.72%
PPAR gamma + 0.8129 81.29%
Honey bee toxicity - 0.6303 63.03%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9585 95.85%

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 98.80% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.95% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.86% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.57% 90.17%
CHEMBL2581 P07339 Cathepsin D 89.78% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.02% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.44% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.93% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.56% 93.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.18% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.91% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.42% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.42% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 85.15% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.12% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.07% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 84.01% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.95% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.60% 100.00%
CHEMBL5028 O14672 ADAM10 82.39% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.05% 97.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.49% 89.44%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.11% 91.65%

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.
Eryngium yuccifolium

Cross-Links

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PubChem 46888255
LOTUS LTS0163643
wikiData Q105132195