10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | f3bfa5ae-a4a6-4ce0-9ef6-6261ed73f22a |
| 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)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H42O/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/h6-7,9,17-20,22-24,27H,8,10-16H2,1-5H3 |
| InChI Key | PISAKMAGVQHRRZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O |
| Molecular Weight | 370.60 g/mol |
| Exact Mass | 370.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.77 |
| 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)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/f20bde30-8722-11ee-b494-67b1d3b01f5c.jpg "2D Structure of 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6629 | 66.29% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4986 | 49.86% |
| OATP2B1 inhibitior | - | 0.8650 | 86.50% |
| OATP1B1 inhibitior | + | 0.8145 | 81.45% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7975 | 79.75% |
| P-glycoprotein inhibitior | - | 0.6158 | 61.58% |
| P-glycoprotein substrate | - | 0.6296 | 62.96% |
| CYP3A4 substrate | + | 0.6246 | 62.46% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.9059 | 90.59% |
| CYP2C9 inhibition | - | 0.8330 | 83.30% |
| CYP2C19 inhibition | - | 0.7211 | 72.11% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.8641 | 86.41% |
| CYP2C8 inhibition | - | 0.8357 | 83.57% |
| CYP inhibitory promiscuity | - | 0.7225 | 72.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5330 | 53.30% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9680 | 96.80% |
| Skin irritation | + | 0.7013 | 70.13% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6844 | 68.44% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5447 | 54.47% |
| skin sensitisation | + | 0.5762 | 57.62% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7230 | 72.30% |
| Acute Oral Toxicity (c) | III | 0.8077 | 80.77% |
| Estrogen receptor binding | + | 0.8210 | 82.10% |
| Androgen receptor binding | - | 0.5526 | 55.26% |
| Thyroid receptor binding | + | 0.7065 | 70.65% |
| Glucocorticoid receptor binding | + | 0.7550 | 75.50% |
| Aromatase binding | - | 0.6639 | 66.39% |
| PPAR gamma | - | 0.6037 | 60.37% |
| Honey bee toxicity | - | 0.8393 | 83.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.15% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.18% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.51% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.67% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.45% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.43% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.20% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.83% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.81% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.55% | 93.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.20% | 85.30% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.82% | 91.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.75% | 92.88% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.86% | 85.31% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.64% | 88.81% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.35% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.97% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.56% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.51% | 94.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.45% | 90.71% |
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 | 162892972 |
| LOTUS | LTS0069468 |
| wikiData | Q105209692 |