10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | a62427be-2167-4691-bc57-36cdd83e10cb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids |
| IUPAC Name | 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-9,13,17-18,20,22-23,27H,10-12,14-16H2,1-5H3 |
| InChI Key | WNMPECVUVQDPTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O |
| Molecular Weight | 366.60 g/mol |
| Exact Mass | 366.292265831 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.61 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/c7aeff00-8643-11ee-b6f7-295a4a4a10e7.jpg "2D Structure of 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7637 | 76.37% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7612 | 76.12% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8800 | 88.00% |
| P-glycoprotein inhibitior | + | 0.5777 | 57.77% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6223 | 62.23% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.9140 | 91.40% |
| CYP2C8 inhibition | - | 0.5999 | 59.99% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9838 | 98.38% |
| Skin irritation | + | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6736 | 67.36% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.6508 | 65.08% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7477 | 74.77% |
| Acute Oral Toxicity (c) | I | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.7417 | 74.17% |
| Androgen receptor binding | + | 0.7031 | 70.31% |
| Thyroid receptor binding | + | 0.7874 | 78.74% |
| Glucocorticoid receptor binding | + | 0.6439 | 64.39% |
| Aromatase binding | - | 0.5979 | 59.79% |
| PPAR gamma | - | 0.6244 | 62.44% |
| Honey bee toxicity | - | 0.7853 | 78.53% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 | 95.42% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.93% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.62% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.88% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.46% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.74% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.27% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.64% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.61% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.42% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.88% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.70% | 98.03% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.22% | 95.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74051304 |
| LOTUS | LTS0054130 |
| wikiData | Q105309159 |