3-Hydroxy-10-(hydroxymethyl)-13-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
| Internal ID | 23cee0d2-b5ca-4172-b6d5-6e30a30a286e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 3-hydroxy-10-(hydroxymethyl)-13-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-26-24(11-12-27(22,23)5)28(16-29)13-10-21(30)14-20(28)15-25(26)31/h15,17,19,21-24,26,29-30H,3,6-14,16H2,1-2,4-5H3 |
| InChI Key | FGABCPDHQVLZCA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O3 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-10-(hydroxymethyl)-13-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/deebfe10-859a-11ee-8e60-2beccfdcd0e1.jpg "2D Structure of 3-Hydroxy-10-(hydroxymethyl)-13-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.5275 | 52.75% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7885 | 78.85% |
| OATP2B1 inhibitior | - | 0.5886 | 58.86% |
| OATP1B1 inhibitior | + | 0.8227 | 82.27% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6982 | 69.82% |
| BSEP inhibitior | + | 0.7872 | 78.72% |
| P-glycoprotein inhibitior | - | 0.4683 | 46.83% |
| P-glycoprotein substrate | + | 0.5596 | 55.96% |
| CYP3A4 substrate | + | 0.7263 | 72.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.8212 | 82.12% |
| CYP2C9 inhibition | - | 0.8624 | 86.24% |
| CYP2C19 inhibition | - | 0.9228 | 92.28% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.9347 | 93.47% |
| CYP2C8 inhibition | - | 0.6267 | 62.67% |
| CYP inhibitory promiscuity | - | 0.7586 | 75.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6482 | 64.82% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9519 | 95.19% |
| Skin irritation | - | 0.5189 | 51.89% |
| Skin corrosion | - | 0.9597 | 95.97% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3749 | 37.49% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6204 | 62.04% |
| skin sensitisation | - | 0.7673 | 76.73% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6242 | 62.42% |
| Acute Oral Toxicity (c) | III | 0.7834 | 78.34% |
| Estrogen receptor binding | + | 0.8469 | 84.69% |
| Androgen receptor binding | + | 0.8371 | 83.71% |
| Thyroid receptor binding | + | 0.6495 | 64.95% |
| Glucocorticoid receptor binding | + | 0.8610 | 86.10% |
| Aromatase binding | + | 0.6449 | 64.49% |
| PPAR gamma | + | 0.5838 | 58.38% |
| Honey bee toxicity | - | 0.7408 | 74.08% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 97.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.78% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.65% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.44% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.04% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.25% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.92% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.99% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.23% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.65% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.74% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.60% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.88% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.64% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.28% | 92.62% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.78% | 94.78% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.78% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 86204567 |
| LOTUS | LTS0212208 |
| wikiData | Q104994764 |