6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-1-en-3-one
| Internal ID | f33a637b-dea3-4ed5-a050-4c6b13a059c5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-1-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O2/c1-5-19(27)8-6-17(2)22-10-11-23-21-9-7-18-16-20(28)12-14-25(18,3)24(21)13-15-26(22,23)4/h5,7,17,20-24,28H,1,6,8-16H2,2-4H3 |
| InChI Key | XLIKPYIKDPDNSJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O2 |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-1-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/b0f19880-855b-11ee-8dd5-9f15e54cb197.jpg "2D Structure of 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-1-en-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5903 | 59.03% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6107 | 61.07% |
| OATP2B1 inhibitior | - | 0.7303 | 73.03% |
| OATP1B1 inhibitior | + | 0.9033 | 90.33% |
| OATP1B3 inhibitior | + | 0.9210 | 92.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9241 | 92.41% |
| P-glycoprotein inhibitior | + | 0.5766 | 57.66% |
| P-glycoprotein substrate | + | 0.7129 | 71.29% |
| CYP3A4 substrate | + | 0.7507 | 75.07% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8270 | 82.70% |
| CYP3A4 inhibition | - | 0.7623 | 76.23% |
| CYP2C9 inhibition | - | 0.9253 | 92.53% |
| CYP2C19 inhibition | - | 0.8762 | 87.62% |
| CYP2D6 inhibition | - | 0.9566 | 95.66% |
| CYP1A2 inhibition | - | 0.9317 | 93.17% |
| CYP2C8 inhibition | - | 0.5643 | 56.43% |
| CYP inhibitory promiscuity | - | 0.8521 | 85.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5344 | 53.44% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9663 | 96.63% |
| Skin irritation | + | 0.5917 | 59.17% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6983 | 69.83% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5626 | 56.26% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8464 | 84.64% |
| Acute Oral Toxicity (c) | III | 0.4922 | 49.22% |
| Estrogen receptor binding | + | 0.9009 | 90.09% |
| Androgen receptor binding | + | 0.8319 | 83.19% |
| Thyroid receptor binding | + | 0.6517 | 65.17% |
| Glucocorticoid receptor binding | + | 0.8842 | 88.42% |
| Aromatase binding | + | 0.5806 | 58.06% |
| PPAR gamma | + | 0.5954 | 59.54% |
| Honey bee toxicity | - | 0.7224 | 72.24% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 97.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.47% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.42% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.13% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.83% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.52% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.18% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.78% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.40% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.12% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.52% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.23% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.19% | 95.56% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 83.90% | 82.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.45% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.87% | 89.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.72% | 99.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.48% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.02% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 74052133 |
| LOTUS | LTS0260316 |
| wikiData | Q105330005 |