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Euojaponine 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 d4819d44-c6f5-445a-a2ad-4efedb25806a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(1S,19S,20R,21S,22S,23R,24R,26R)-22,23,25-triacetyloxy-21-(acetyloxymethyl)-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate
SMILES (Canonical) CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)C)OC1=O)O)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) C[C@@H]1C2[C@@H]([C@@H]([C@@]3([C@]14C([C@@H]([C@H]([C@H]3OC(=O)C)OC(=O)C)C(O4)(COC(=O)C5=C(CCC(C(=O)O2)C)N=CC=C5)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)O
InChI InChI=1S/C41H47NO16/c1-20-15-16-28-27(14-11-17-42-28)38(50)52-18-39(7)29-32(53-23(4)44)35(55-25(6)46)40(19-51-22(3)43)34(57-37(49)26-12-9-8-10-13-26)30(47)31(56-36(20)48)21(2)41(40,58-39)33(29)54-24(5)45/h8-14,17,20-21,29-35,47H,15-16,18-19H2,1-7H3/t20?,21-,29-,30+,31?,32-,33?,34+,35-,39?,40+,41-/m1/s1
InChI Key WPPWNTIQMVESCF-XEKQUVPHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H47NO16
Molecular Weight 809.80 g/mol
Exact Mass 809.28948441 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 17
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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NSC638945
NSC-638945

2D Structure

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2D Structure of Euojaponine J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8766 87.66%
Caco-2 - 0.8409 84.09%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6200 62.00%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior + 0.8384 83.84%
OATP1B3 inhibitior + 0.9111 91.11%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9879 98.79%
P-glycoprotein inhibitior + 0.8501 85.01%
P-glycoprotein substrate + 0.7033 70.33%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8736 87.36%
CYP3A4 inhibition - 0.8451 84.51%
CYP2C9 inhibition - 0.7636 76.36%
CYP2C19 inhibition - 0.7663 76.63%
CYP2D6 inhibition - 0.9475 94.75%
CYP1A2 inhibition - 0.6664 66.64%
CYP2C8 inhibition + 0.7906 79.06%
CYP inhibitory promiscuity - 0.7114 71.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5304 53.04%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.8061 80.61%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6999 69.99%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5408 54.08%
skin sensitisation - 0.8814 88.14%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7661 76.61%
Acute Oral Toxicity (c) III 0.5474 54.74%
Estrogen receptor binding + 0.8201 82.01%
Androgen receptor binding + 0.7311 73.11%
Thyroid receptor binding + 0.6273 62.73%
Glucocorticoid receptor binding + 0.7373 73.73%
Aromatase binding + 0.6164 61.64%
PPAR gamma + 0.7761 77.61%
Honey bee toxicity - 0.7501 75.01%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8119 81.19%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.47% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.52% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.56% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.86% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.88% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 93.95% 81.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.52% 95.17%
CHEMBL221 P23219 Cyclooxygenase-1 93.24% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.16% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.30% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.50% 95.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.92% 83.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.69% 87.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.21% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.03% 94.62%
CHEMBL2535 P11166 Glucose transporter 85.85% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.68% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.62% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.64% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.38% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.34% 94.00%
CHEMBL5028 O14672 ADAM10 83.92% 97.50%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 83.81% 91.43%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.30% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.22% 93.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.68% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.67% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.63% 96.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.07% 93.10%

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.
Euonymus japonicus

Cross-Links

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PubChem 5388825
LOTUS LTS0022774
wikiData Q105310127