7-Ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
| Internal ID | 3f2f6ba0-e5f1-469d-9d3d-a7bf8e6da119 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-5-18(2)9-8-14-13(10-18)6-7-16-19(14,3)11-15(22)17(23)20(16,4)12-21/h5,10,14,16-17,21,23H,1,6-9,11-12H2,2-4H3 |
| InChI Key | WQBKMETWRPYYJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.6504 | 65.04% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7690 | 76.90% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.9123 | 91.23% |
| OATP1B3 inhibitior | + | 0.8603 | 86.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5316 | 53.16% |
| BSEP inhibitior | + | 0.7328 | 73.28% |
| P-glycoprotein inhibitior | - | 0.8717 | 87.17% |
| P-glycoprotein substrate | - | 0.8214 | 82.14% |
| CYP3A4 substrate | + | 0.6199 | 61.99% |
| CYP2C9 substrate | - | 0.8407 | 84.07% |
| CYP2D6 substrate | - | 0.7921 | 79.21% |
| CYP3A4 inhibition | - | 0.8322 | 83.22% |
| CYP2C9 inhibition | - | 0.7993 | 79.93% |
| CYP2C19 inhibition | - | 0.7980 | 79.80% |
| CYP2D6 inhibition | - | 0.9264 | 92.64% |
| CYP1A2 inhibition | - | 0.8284 | 82.84% |
| CYP2C8 inhibition | - | 0.7719 | 77.19% |
| CYP inhibitory promiscuity | - | 0.8351 | 83.51% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6682 | 66.82% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9358 | 93.58% |
| Skin irritation | - | 0.5613 | 56.13% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6453 | 64.53% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6717 | 67.17% |
| skin sensitisation | - | 0.8588 | 85.88% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6670 | 66.70% |
| Acute Oral Toxicity (c) | III | 0.7908 | 79.08% |
| Estrogen receptor binding | + | 0.6068 | 60.68% |
| Androgen receptor binding | + | 0.6436 | 64.36% |
| Thyroid receptor binding | + | 0.6405 | 64.05% |
| Glucocorticoid receptor binding | + | 0.8272 | 82.72% |
| Aromatase binding | - | 0.5090 | 50.90% |
| PPAR gamma | - | 0.4864 | 48.64% |
| Honey bee toxicity | - | 0.8708 | 87.08% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.89% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.30% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.22% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.21% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.01% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.91% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.56% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.93% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.83% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.77% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.20% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.12% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.26% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.04% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75212373 |
| LOTUS | LTS0048917 |
| wikiData | Q104200521 |