6-(10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptan-2-ol
| Internal ID | fdf8a7b9-3cdb-42ad-a841-ad09ffa1a368 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | 6-(10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O/c1-19(9-8-16-25(2,3)28)22-13-14-23-21-12-11-20-10-6-7-17-26(20,4)24(21)15-18-27(22,23)5/h6-7,10-12,19,21-24,28H,8-9,13-18H2,1-5H3 |
| InChI Key | DZVWJHZVBMGYHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 7.08 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-(10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1f8485c0-85a7-11ee-8b25-953e2d0d9a58.jpg "2D Structure of 6-(10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.5707 | 57.07% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4535 | 45.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8651 | 86.51% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9509 | 95.09% |
| P-glycoprotein inhibitior | + | 0.6224 | 62.24% |
| P-glycoprotein substrate | + | 0.5487 | 54.87% |
| CYP3A4 substrate | + | 0.7006 | 70.06% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8006 | 80.06% |
| CYP3A4 inhibition | - | 0.8693 | 86.93% |
| CYP2C9 inhibition | - | 0.7724 | 77.24% |
| CYP2C19 inhibition | - | 0.7083 | 70.83% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.8658 | 86.58% |
| CYP2C8 inhibition | - | 0.5883 | 58.83% |
| CYP inhibitory promiscuity | + | 0.5160 | 51.60% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6157 | 61.57% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9825 | 98.25% |
| Skin irritation | - | 0.5242 | 52.42% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8245 | 82.45% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6081 | 60.81% |
| skin sensitisation | + | 0.6754 | 67.54% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8674 | 86.74% |
| Acute Oral Toxicity (c) | III | 0.7424 | 74.24% |
| Estrogen receptor binding | + | 0.9343 | 93.43% |
| Androgen receptor binding | + | 0.7354 | 73.54% |
| Thyroid receptor binding | + | 0.8372 | 83.72% |
| Glucocorticoid receptor binding | + | 0.8429 | 84.29% |
| Aromatase binding | + | 0.6548 | 65.48% |
| PPAR gamma | + | 0.5682 | 56.82% |
| Honey bee toxicity | - | 0.8146 | 81.46% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 99.61% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.11% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.50% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.45% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.03% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.66% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.45% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.44% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.87% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.86% | 97.79% |
| CHEMBL240 | Q12809 | HERG | 85.53% | 89.76% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.15% | 89.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.95% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.76% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.75% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.63% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.88% | 93.18% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.53% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.21% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.03% | 95.56% |
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compound!
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| PubChem | 76069019 |
| LOTUS | LTS0264551 |
| wikiData | Q104992057 |