Bufotricosaroide B
| Internal ID | 47640d83-722d-465e-8db5-aeb3ccbaf8ff |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (1S,2R,5R,7S,10S,11S,12S,14R,15R,16S,17R)-7,12-dihydroxy-10,14,17-trimethyl-13-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde |
| SMILES (Canonical) | CC1C(C2CCC3(C2(C(=O)C(C4C3CCC5C4(CCC(C5)O)C)O)C)O1)C=O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@H]2CC[C@]3([C@@]2(C(=O)[C@H]([C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O)C)O)C)O1)C=O |
| InChI | InChI=1S/C23H34O5/c1-12-15(11-24)16-7-9-23(28-12)17-5-4-13-10-14(25)6-8-21(13,2)18(17)19(26)20(27)22(16,23)3/h11-19,25-26H,4-10H2,1-3H3/t12-,13-,14+,15-,16-,17-,18-,19+,21+,22+,23+/m1/s1 |
| InChI Key | OIILVUNKVDVWTI-QDDXRWBVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9505 | 95.05% |
| Caco-2 | - | 0.5279 | 52.79% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6596 | 65.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7866 | 78.66% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | + | 0.6243 | 62.43% |
| P-glycoprotein inhibitior | - | 0.7269 | 72.69% |
| P-glycoprotein substrate | - | 0.6096 | 60.96% |
| CYP3A4 substrate | + | 0.6995 | 69.95% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.7592 | 75.92% |
| CYP3A4 inhibition | - | 0.8107 | 81.07% |
| CYP2C9 inhibition | - | 0.8895 | 88.95% |
| CYP2C19 inhibition | - | 0.8586 | 85.86% |
| CYP2D6 inhibition | - | 0.9660 | 96.60% |
| CYP1A2 inhibition | - | 0.5854 | 58.54% |
| CYP2C8 inhibition | - | 0.7942 | 79.42% |
| CYP inhibitory promiscuity | - | 0.9882 | 98.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6656 | 66.56% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9846 | 98.46% |
| Skin irritation | + | 0.5413 | 54.13% |
| Skin corrosion | - | 0.8718 | 87.18% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5580 | 55.80% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5868 | 58.68% |
| skin sensitisation | - | 0.8825 | 88.25% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6840 | 68.40% |
| Acute Oral Toxicity (c) | III | 0.2909 | 29.09% |
| Estrogen receptor binding | + | 0.8831 | 88.31% |
| Androgen receptor binding | + | 0.7383 | 73.83% |
| Thyroid receptor binding | + | 0.6282 | 62.82% |
| Glucocorticoid receptor binding | + | 0.7518 | 75.18% |
| Aromatase binding | + | 0.5897 | 58.97% |
| PPAR gamma | - | 0.5213 | 52.13% |
| Honey bee toxicity | - | 0.7688 | 76.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9013 | 90.13% |
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 | 95.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.34% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.18% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.59% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.95% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.75% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.66% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.85% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.73% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.17% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.15% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.38% | 90.17% |
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