16beta-Acetyloxy-14,15beta-epoxy-3beta-(7-carboxyheptanoyloxy)-5beta-bufa-20,22-dienolide
| Internal ID | a8d40ca4-8cc6-4ef2-b2f4-5c711b4b717d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 8-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoic acid |
| SMILES (Canonical) | CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)OC(=O)CCCCCCC(=O)O)C)C)C6=COC(=O)C=C6 |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)OC(=O)CCCCCCC(=O)O)C)C)C6=COC(=O)C=C6 |
| InChI | InChI=1S/C34H46O9/c1-20(35)41-30-29(21-10-13-27(38)40-19-21)33(3)17-15-24-25(34(33)31(30)43-34)12-11-22-18-23(14-16-32(22,24)2)42-28(39)9-7-5-4-6-8-26(36)37/h10,13,19,22-25,29-31H,4-9,11-12,14-18H2,1-3H3,(H,36,37)/t22-,23+,24+,25-,29+,30-,31-,32+,33-,34-/m1/s1 |
| InChI Key | WNMNOTRKSZQFML-NDESRDLBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H46O9 |
| Molecular Weight | 598.70 g/mol |
| Exact Mass | 598.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.78 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| 16beta-Acetyloxy-14,15beta-epoxy-3beta-(7-carboxyheptanoyloxy)-5beta-bufa-20,22-dienolide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9664 | 96.64% |
| Caco-2 | - | 0.8141 | 81.41% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7802 | 78.02% |
| OATP2B1 inhibitior | - | 0.5669 | 56.69% |
| OATP1B1 inhibitior | + | 0.8090 | 80.90% |
| OATP1B3 inhibitior | - | 0.5120 | 51.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8287 | 82.87% |
| BSEP inhibitior | + | 0.9668 | 96.68% |
| P-glycoprotein inhibitior | + | 0.7908 | 79.08% |
| P-glycoprotein substrate | - | 0.5204 | 52.04% |
| CYP3A4 substrate | + | 0.7410 | 74.10% |
| CYP2C9 substrate | - | 0.7991 | 79.91% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | + | 0.5247 | 52.47% |
| CYP2C9 inhibition | - | 0.8127 | 81.27% |
| CYP2C19 inhibition | - | 0.8136 | 81.36% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | - | 0.8149 | 81.49% |
| CYP2C8 inhibition | + | 0.6707 | 67.07% |
| CYP inhibitory promiscuity | - | 0.9203 | 92.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6017 | 60.17% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9278 | 92.78% |
| Skin irritation | - | 0.6373 | 63.73% |
| Skin corrosion | - | 0.9227 | 92.27% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6727 | 67.27% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5760 | 57.60% |
| skin sensitisation | - | 0.9076 | 90.76% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7524 | 75.24% |
| Acute Oral Toxicity (c) | I | 0.4569 | 45.69% |
| Estrogen receptor binding | + | 0.8422 | 84.22% |
| Androgen receptor binding | + | 0.7522 | 75.22% |
| Thyroid receptor binding | - | 0.5309 | 53.09% |
| Glucocorticoid receptor binding | + | 0.7381 | 73.81% |
| Aromatase binding | + | 0.6882 | 68.82% |
| PPAR gamma | + | 0.6502 | 65.02% |
| Honey bee toxicity | - | 0.7551 | 75.51% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 | 99.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.06% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.03% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.27% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.91% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.11% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.23% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.86% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.64% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.51% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.48% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.32% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.85% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.00% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.93% | 94.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.76% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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