17-(2-hydroxy-4,5,6-trimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | aaedfd23-1c94-4d01-b567-58d2340b12f8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 17-(2-hydroxy-4,5,6-trimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(C)C(C)CC(C)(C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O |
| SMILES (Isomeric) | CC(C)C(C)C(C)CC(C)(C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O |
| InChI | InChI=1S/C29H48O2/c1-18(2)20(4)19(3)17-29(7,31)26-11-10-24-23-9-8-21-16-22(30)12-14-27(21,5)25(23)13-15-28(24,26)6/h8,11,18-20,22-25,30-31H,9-10,12-17H2,1-7H3 |
| InChI Key | IRLJYXHINXXWKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(2-hydroxy-4,5,6-trimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/b5c42390-82b1-11ee-b2be-5f69412cb77b.jpg "2D Structure of 17-(2-hydroxy-4,5,6-trimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5831 | 58.31% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9217 | 92.17% |
| OATP1B3 inhibitior | + | 0.9717 | 97.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5829 | 58.29% |
| P-glycoprotein inhibitior | - | 0.6233 | 62.33% |
| P-glycoprotein substrate | + | 0.6481 | 64.81% |
| CYP3A4 substrate | + | 0.6534 | 65.34% |
| CYP2C9 substrate | - | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.7340 | 73.40% |
| CYP3A4 inhibition | - | 0.8517 | 85.17% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | + | 0.5530 | 55.30% |
| CYP inhibitory promiscuity | - | 0.5193 | 51.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9562 | 95.62% |
| Skin irritation | + | 0.5398 | 53.98% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6488 | 64.88% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5137 | 51.37% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8629 | 86.29% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.8429 | 84.29% |
| Androgen receptor binding | + | 0.7648 | 76.48% |
| Thyroid receptor binding | + | 0.7473 | 74.73% |
| Glucocorticoid receptor binding | + | 0.8251 | 82.51% |
| Aromatase binding | + | 0.6182 | 61.82% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7970 | 79.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 98.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.63% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.21% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.77% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.21% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.79% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.32% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.24% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.53% | 89.05% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 84.19% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.56% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.36% | 91.03% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.54% | 95.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.46% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.28% | 95.56% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.05% | 99.43% |
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 | 75244439 |
| LOTUS | LTS0045551 |
| wikiData | Q105118935 |