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-3-en-2-one
| Internal ID | 5dffe735-08ee-4e1b-94ad-b8e283f05c9a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| 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-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O2/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h5,7-8,17,20-24,28H,6,9-16H2,1-4H3 |
| InChI Key | VNMPOZPBVKWCQF-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 | 6.00 |
| Atomic LogP (AlogP) | 6.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 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-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/c8897780-8768-11ee-940d-35c7b1398005.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-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5751 | 57.51% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6567 | 65.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9726 | 97.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8888 | 88.88% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.7024 | 70.24% |
| CYP3A4 substrate | + | 0.7347 | 73.47% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8101 | 81.01% |
| CYP2C9 inhibition | - | 0.9417 | 94.17% |
| CYP2C19 inhibition | - | 0.9061 | 90.61% |
| CYP2D6 inhibition | - | 0.9591 | 95.91% |
| CYP1A2 inhibition | - | 0.9436 | 94.36% |
| CYP2C8 inhibition | - | 0.5916 | 59.16% |
| CYP inhibitory promiscuity | - | 0.8343 | 83.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5027 | 50.27% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9861 | 98.61% |
| Skin irritation | + | 0.6264 | 62.64% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3719 | 37.19% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5602 | 56.02% |
| skin sensitisation | + | 0.5095 | 50.95% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7848 | 78.48% |
| Acute Oral Toxicity (c) | III | 0.6383 | 63.83% |
| Estrogen receptor binding | + | 0.9040 | 90.40% |
| Androgen receptor binding | + | 0.7911 | 79.11% |
| Thyroid receptor binding | + | 0.7172 | 71.72% |
| Glucocorticoid receptor binding | + | 0.8736 | 87.36% |
| Aromatase binding | - | 0.4931 | 49.31% |
| PPAR gamma | - | 0.5207 | 52.07% |
| Honey bee toxicity | - | 0.7869 | 78.69% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 | 97.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.70% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.43% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.12% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.99% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.58% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.85% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.03% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.49% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.30% | 90.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.93% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.54% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.61% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.25% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.24% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.13% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.77% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.15% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.07% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162968062 |
| LOTUS | LTS0266894 |
| wikiData | Q105289744 |