17-(4,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 4f08f83a-bf32-4dc8-9724-e0f6182bef67 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | 17-(4,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h16,18,20-26,29H,7-15,17H2,1-6H3 |
| InChI Key | BGSMFVUPLGHSLT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O |
| Molecular Weight | 400.70 g/mol |
| Exact Mass | 400.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 7.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(4,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3a3ee2b0-831d-11ee-b4f3-3b80c722050e.jpg "2D Structure of 17-(4,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5698 | 56.98% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4633 | 46.33% |
| OATP2B1 inhibitior | - | 0.7211 | 72.11% |
| OATP1B1 inhibitior | - | 0.3235 | 32.35% |
| OATP1B3 inhibitior | + | 0.9183 | 91.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7604 | 76.04% |
| P-glycoprotein inhibitior | - | 0.5592 | 55.92% |
| P-glycoprotein substrate | + | 0.5529 | 55.29% |
| CYP3A4 substrate | + | 0.7197 | 71.97% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8131 | 81.31% |
| CYP2C9 inhibition | - | 0.8543 | 85.43% |
| CYP2C19 inhibition | - | 0.8042 | 80.42% |
| CYP2D6 inhibition | - | 0.9557 | 95.57% |
| CYP1A2 inhibition | - | 0.9039 | 90.39% |
| CYP2C8 inhibition | - | 0.7167 | 71.67% |
| CYP inhibitory promiscuity | - | 0.5846 | 58.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6146 | 61.46% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9361 | 93.61% |
| Skin irritation | + | 0.6409 | 64.09% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4828 | 48.28% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5419 | 54.19% |
| skin sensitisation | + | 0.6454 | 64.54% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7187 | 71.87% |
| Acute Oral Toxicity (c) | III | 0.8344 | 83.44% |
| Estrogen receptor binding | + | 0.8255 | 82.55% |
| Androgen receptor binding | + | 0.8299 | 82.99% |
| Thyroid receptor binding | + | 0.6570 | 65.70% |
| Glucocorticoid receptor binding | + | 0.8077 | 80.77% |
| Aromatase binding | + | 0.6084 | 60.84% |
| PPAR gamma | + | 0.5755 | 57.55% |
| Honey bee toxicity | - | 0.6285 | 62.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 96.95% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.68% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.79% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.64% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.01% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.54% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.03% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.85% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.66% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.99% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.87% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.63% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.67% | 98.35% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.19% | 92.86% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.02% | 82.69% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.87% | 97.29% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.60% | 98.05% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.05% | 97.23% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.61% | 95.88% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.46% | 95.58% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 83.16% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.95% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.90% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.61% | 96.43% |
| CHEMBL268 | P43235 | Cathepsin K | 82.31% | 96.85% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.41% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.82% | 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 | 74051670 |
| LOTUS | LTS0241419 |
| wikiData | Q104935715 |