17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 88402ad9-8659-4b96-8243-0627725510d4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-20,23-24,26-27,30H,5,8-17H2,1-4,6-7H3 |
| InChI Key | BDIHZBORJCSTHA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.94 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5ccc8530-85f5-11ee-bf1c-319b8efeb09e.jpg "2D Structure of 17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.5711 | 57.11% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4702 | 47.02% |
| OATP2B1 inhibitior | - | 0.7189 | 71.89% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.8637 | 86.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7221 | 72.21% |
| P-glycoprotein inhibitior | - | 0.5523 | 55.23% |
| P-glycoprotein substrate | - | 0.6891 | 68.91% |
| CYP3A4 substrate | + | 0.6387 | 63.87% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8499 | 84.99% |
| CYP2C9 inhibition | - | 0.8492 | 84.92% |
| CYP2C19 inhibition | - | 0.7480 | 74.80% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.9054 | 90.54% |
| CYP2C8 inhibition | - | 0.8252 | 82.52% |
| CYP inhibitory promiscuity | - | 0.6154 | 61.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6245 | 62.45% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8978 | 89.78% |
| Skin irritation | + | 0.5935 | 59.35% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4903 | 49.03% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6795 | 67.95% |
| skin sensitisation | + | 0.5493 | 54.93% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7946 | 79.46% |
| Acute Oral Toxicity (c) | III | 0.8414 | 84.14% |
| Estrogen receptor binding | + | 0.7824 | 78.24% |
| Androgen receptor binding | + | 0.7174 | 71.74% |
| Thyroid receptor binding | + | 0.6654 | 66.54% |
| Glucocorticoid receptor binding | + | 0.7837 | 78.37% |
| Aromatase binding | + | 0.5460 | 54.60% |
| PPAR gamma | - | 0.5422 | 54.22% |
| Honey bee toxicity | - | 0.8327 | 83.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.09% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 91.43% | 99.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.80% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.64% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.00% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.28% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.89% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.94% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.64% | 98.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.94% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.32% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.09% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.76% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.63% | 96.43% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.58% | 97.93% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 82.38% | 93.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.78% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.37% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.31% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.16% | 92.78% |
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 | 73820196 |
| LOTUS | LTS0011094 |
| wikiData | Q104924265 |