resibufogenin-3-O-suberate-arginine
| Internal ID | b51e83bd-1d09-4507-b312-5b892d57eb0d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | (2S)-5-(diaminomethylideneamino)-2-[[8-[[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H56N4O8/c1-36-17-15-25(49-33(45)10-6-4-3-5-9-31(43)42-29(34(46)47)8-7-19-41-35(39)40)20-24(36)12-13-27-26(36)16-18-37(2)28(21-30-38(27,37)50-30)23-11-14-32(44)48-22-23/h11,14,22,24-30H,3-10,12-13,15-21H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41)/t24-,25+,26+,27-,28-,29+,30-,36+,37-,38-/m1/s1 |
| InChI Key | PRMSQJQRXAFMHG-JUFMYRFISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H56N4O8 |
| Molecular Weight | 696.90 g/mol |
| Exact Mass | 696.40981476 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| 3-(N-suberoyl argininyl)resibufogenin |
| resibufogenin-3-suberate-arginine ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8518 | 85.18% |
| Caco-2 | - | 0.8537 | 85.37% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7419 | 74.19% |
| OATP2B1 inhibitior | - | 0.5648 | 56.48% |
| OATP1B1 inhibitior | + | 0.8196 | 81.96% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8410 | 84.10% |
| P-glycoprotein inhibitior | + | 0.7508 | 75.08% |
| P-glycoprotein substrate | + | 0.6754 | 67.54% |
| CYP3A4 substrate | + | 0.7507 | 75.07% |
| CYP2C9 substrate | - | 0.7992 | 79.92% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.7813 | 78.13% |
| CYP2C9 inhibition | - | 0.7438 | 74.38% |
| CYP2C19 inhibition | - | 0.6661 | 66.61% |
| CYP2D6 inhibition | - | 0.8556 | 85.56% |
| CYP1A2 inhibition | - | 0.7802 | 78.02% |
| CYP2C8 inhibition | + | 0.6583 | 65.83% |
| CYP inhibitory promiscuity | - | 0.9019 | 90.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5836 | 58.36% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9110 | 91.10% |
| Skin irritation | - | 0.7629 | 76.29% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4744 | 47.44% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6966 | 69.66% |
| skin sensitisation | - | 0.8300 | 83.00% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5861 | 58.61% |
| Acute Oral Toxicity (c) | III | 0.5481 | 54.81% |
| Estrogen receptor binding | + | 0.8381 | 83.81% |
| Androgen receptor binding | + | 0.7464 | 74.64% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6613 | 66.13% |
| Aromatase binding | + | 0.6849 | 68.49% |
| PPAR gamma | + | 0.6441 | 64.41% |
| Honey bee toxicity | - | 0.7311 | 73.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5924 | 59.24% |
| Fish aquatic toxicity | + | 0.9471 | 94.71% |
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 | 99.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.04% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.40% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.18% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.02% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.16% | 95.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.36% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.40% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.19% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.95% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.92% | 96.38% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 90.91% | 96.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.11% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.71% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.85% | 95.56% |
| CHEMBL204 | P00734 | Thrombin | 88.81% | 96.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.32% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.31% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.20% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 87.03% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.35% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.17% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.42% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.36% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.21% | 98.33% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.59% | 87.16% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.56% | 98.05% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.46% | 94.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.99% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.59% | 93.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.47% | 82.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.43% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.70% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.63% | 97.93% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.13% | 85.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.06% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101307888 |
| LOTUS | LTS0116202 |
| wikiData | Q105213817 |