5beta-Bufa-8(14),20,22-trienolide-3beta,16beta-diol
| Internal ID | 17446bdb-7841-4964-8014-132935e65416 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | 5-[(3S,5R,9R,10S,13R,16S,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| SMILES (Canonical) | CC12CCC(CC1CCC3=C4CC(C(C4(CCC23)C)C5=COC(=O)C=C5)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C[C@H]1CCC3=C4C[C@@H]([C@@H]([C@]4(CC[C@H]23)C)C5=COC(=O)C=C5)O)O |
| InChI | InChI=1S/C24H32O4/c1-23-9-7-16(25)11-15(23)4-5-17-18(23)8-10-24(2)19(17)12-20(26)22(24)14-3-6-21(27)28-13-14/h3,6,13,15-16,18,20,22,25-26H,4-5,7-12H2,1-2H3/t15-,16+,18+,20+,22+,23+,24+/m1/s1 |
| InChI Key | GJXJCPZVJOLKQN-DXAYDWCFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.5369 | 53.69% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8328 | 83.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8267 | 82.67% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8391 | 83.91% |
| BSEP inhibitior | + | 0.8679 | 86.79% |
| P-glycoprotein inhibitior | - | 0.5966 | 59.66% |
| P-glycoprotein substrate | - | 0.7453 | 74.53% |
| CYP3A4 substrate | + | 0.6830 | 68.30% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8256 | 82.56% |
| CYP3A4 inhibition | - | 0.5507 | 55.07% |
| CYP2C9 inhibition | - | 0.8974 | 89.74% |
| CYP2C19 inhibition | - | 0.8360 | 83.60% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | - | 0.6343 | 63.43% |
| CYP2C8 inhibition | - | 0.6052 | 60.52% |
| CYP inhibitory promiscuity | - | 0.7977 | 79.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5135 | 51.35% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.9657 | 96.57% |
| Skin irritation | - | 0.5344 | 53.44% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7146 | 71.46% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5676 | 56.76% |
| skin sensitisation | - | 0.8196 | 81.96% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6217 | 62.17% |
| Acute Oral Toxicity (c) | I | 0.5877 | 58.77% |
| Estrogen receptor binding | + | 0.8809 | 88.09% |
| Androgen receptor binding | + | 0.7384 | 73.84% |
| Thyroid receptor binding | + | 0.6757 | 67.57% |
| Glucocorticoid receptor binding | + | 0.7239 | 72.39% |
| Aromatase binding | + | 0.7353 | 73.53% |
| PPAR gamma | + | 0.6008 | 60.08% |
| Honey bee toxicity | - | 0.8027 | 80.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 97.75% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.14% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.82% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.14% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.93% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.08% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.49% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.42% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.59% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.75% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.56% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.22% | 90.17% |
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