5-(3,5,11,14-Tetrahydroxy-10,13-dimethyl-12-oxo-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one
| Internal ID | 0eacb78b-28b5-46b8-8992-992b72a5e065 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-(3,5,11,14-tetrahydroxy-10,13-dimethyl-12-oxo-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O7/c1-21-8-5-14(25)11-23(21,29)9-6-16-18(21)19(27)20(28)22(2)15(7-10-24(16,22)30)13-3-4-17(26)31-12-13/h3-4,12,14-16,18-19,25,27,29-30H,5-11H2,1-2H3 |
| InChI Key | OFRQPIDILSGNKE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-(3,5,11,14-Tetrahydroxy-10,13-dimethyl-12-oxo-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/0660f380-7f3c-11ee-979e-e5a9ccef332d.jpg "2D Structure of 5-(3,5,11,14-Tetrahydroxy-10,13-dimethyl-12-oxo-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9307 | 93.07% |
| Caco-2 | - | 0.7800 | 78.00% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7286 | 72.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8308 | 83.08% |
| OATP1B3 inhibitior | + | 0.8946 | 89.46% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8858 | 88.58% |
| BSEP inhibitior | + | 0.6928 | 69.28% |
| P-glycoprotein inhibitior | - | 0.7874 | 78.74% |
| P-glycoprotein substrate | - | 0.7330 | 73.30% |
| CYP3A4 substrate | + | 0.6793 | 67.93% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.5797 | 57.97% |
| CYP2C9 inhibition | - | 0.9069 | 90.69% |
| CYP2C19 inhibition | - | 0.9119 | 91.19% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | - | 0.7257 | 72.57% |
| CYP2C8 inhibition | - | 0.5950 | 59.50% |
| CYP inhibitory promiscuity | - | 0.9634 | 96.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6222 | 62.22% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9582 | 95.82% |
| Skin irritation | - | 0.5780 | 57.80% |
| Skin corrosion | - | 0.8854 | 88.54% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6532 | 65.32% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5996 | 59.96% |
| skin sensitisation | - | 0.9119 | 91.19% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4609 | 46.09% |
| Acute Oral Toxicity (c) | I | 0.5922 | 59.22% |
| Estrogen receptor binding | + | 0.9029 | 90.29% |
| Androgen receptor binding | + | 0.7343 | 73.43% |
| Thyroid receptor binding | + | 0.5698 | 56.98% |
| Glucocorticoid receptor binding | + | 0.7463 | 74.63% |
| Aromatase binding | + | 0.7595 | 75.95% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8213 | 82.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 95.86% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.22% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.91% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.37% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.96% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.03% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.90% | 90.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.04% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.07% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.64% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.40% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.19% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.03% | 99.23% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.39% | 94.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162880690 |
| LOTUS | LTS0038578 |
| wikiData | Q105191362 |