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Euphorbialoid J

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 8f24c980-1267-4442-a90f-1eb8632f489d
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name [(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-8-benzoyloxy-5,9-dimethyl-5-(2-methylpropanoyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H53NO15/c1-24(2)37(51)61-42(9)22-45(60-28(6)50)33(35(42)57-39(53)30-17-14-20-46-21-30)36(56-26(4)48)44-23-54-43(10,40(45)58-38(52)29-15-12-11-13-16-29)34(44)31(41(7,8)59-27(5)49)18-19-32(44)55-25(3)47/h11-21,24,31-36,40H,22-23H2,1-10H3/t31-,32+,33+,34-,35+,36+,40+,42+,43+,44+,45+/m0/s1
InChI Key RVQBYHKVFFNRIO-ZAQGIECCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H53NO15
Molecular Weight 847.90 g/mol
Exact Mass 847.34151998 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.91
H-Bond Acceptor 16
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

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((1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-8-benzoyloxy-5,9-dimethyl-5-(2-methylpropanoyloxy)-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-4-yl) pyridine-3-carboxylate
[(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-8-benzoyloxy-5,9-dimethyl-5-(2-methylpropanoyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate
RefChem:139488
CHEMBL2030588

2D Structure

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2D Structure of Euphorbialoid J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9806 98.06%
Caco-2 - 0.8305 83.05%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6233 62.33%
OATP2B1 inhibitior - 0.5725 57.25%
OATP1B1 inhibitior + 0.8701 87.01%
OATP1B3 inhibitior + 0.8478 84.78%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8783 87.83%
P-glycoprotein substrate + 0.6503 65.03%
CYP3A4 substrate + 0.6884 68.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8770 87.70%
CYP3A4 inhibition + 0.5656 56.56%
CYP2C9 inhibition - 0.8001 80.01%
CYP2C19 inhibition - 0.6636 66.36%
CYP2D6 inhibition - 0.9127 91.27%
CYP1A2 inhibition - 0.6079 60.79%
CYP2C8 inhibition + 0.8190 81.90%
CYP inhibitory promiscuity - 0.6219 62.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4602 46.02%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.7940 79.40%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7175 71.75%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.7647 76.47%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.4723 47.23%
Acute Oral Toxicity (c) III 0.5716 57.16%
Estrogen receptor binding + 0.7907 79.07%
Androgen receptor binding + 0.7301 73.01%
Thyroid receptor binding + 0.6989 69.89%
Glucocorticoid receptor binding + 0.7792 77.92%
Aromatase binding + 0.6345 63.45%
PPAR gamma + 0.7533 75.33%
Honey bee toxicity - 0.6449 64.49%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9707 97.07%

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
CHEMBL2581 P07339 Cathepsin D 98.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 96.93% 97.79%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.65% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.62% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.93% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.19% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.33% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.63% 94.08%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.01% 98.75%
CHEMBL5028 O14672 ADAM10 88.93% 97.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.88% 83.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.64% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.91% 97.33%
CHEMBL221 P23219 Cyclooxygenase-1 87.13% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.47% 85.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.62% 95.71%
CHEMBL3524 P56524 Histone deacetylase 4 85.45% 92.97%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.43% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.42% 98.75%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.40% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 82.77% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.54% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 80.99% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.40% 97.25%

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.
Euphorbia prolifera

Cross-Links

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PubChem 70681569
LOTUS LTS0088506
wikiData Q105246189