17-(5,6-Dimethylhept-3-en-2-yl)-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
| Internal ID | ead997b6-93e9-44e3-a821-9078932b1586 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylhept-3-en-2-yl)-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CC(C2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C)O |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CC(C2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C)O |
| InChI | InChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h7-10,15,17-19,23-25,30H,11-14,16H2,1-6H3 |
| InChI Key | MMVSNLKSAHIETF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O2 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-Dimethylhept-3-en-2-yl)-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/0098fa30-873f-11ee-b61d-addd1b18ad98.jpg "2D Structure of 17-(5,6-Dimethylhept-3-en-2-yl)-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6225 | 62.25% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6904 | 69.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8468 | 84.68% |
| OATP1B3 inhibitior | + | 0.9785 | 97.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9448 | 94.48% |
| P-glycoprotein inhibitior | + | 0.6169 | 61.69% |
| P-glycoprotein substrate | - | 0.6569 | 65.69% |
| CYP3A4 substrate | + | 0.6474 | 64.74% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.9150 | 91.50% |
| CYP2C9 inhibition | - | 0.9011 | 90.11% |
| CYP2C19 inhibition | - | 0.7228 | 72.28% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | - | 0.8515 | 85.15% |
| CYP2C8 inhibition | - | 0.6424 | 64.24% |
| CYP inhibitory promiscuity | - | 0.8190 | 81.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5109 | 51.09% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9801 | 98.01% |
| Skin irritation | + | 0.7309 | 73.09% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3993 | 39.93% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | + | 0.5276 | 52.76% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8242 | 82.42% |
| Acute Oral Toxicity (c) | III | 0.8650 | 86.50% |
| Estrogen receptor binding | + | 0.8198 | 81.98% |
| Androgen receptor binding | + | 0.7753 | 77.53% |
| Thyroid receptor binding | + | 0.6942 | 69.42% |
| Glucocorticoid receptor binding | + | 0.7831 | 78.31% |
| Aromatase binding | - | 0.5972 | 59.72% |
| PPAR gamma | + | 0.6117 | 61.17% |
| Honey bee toxicity | - | 0.7747 | 77.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.56% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.17% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.14% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.71% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.60% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.38% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.73% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.92% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.00% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.82% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.61% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.35% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.99% | 95.69% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.91% | 99.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.97% | 90.71% |
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| PubChem | 77909956 |
| LOTUS | LTS0204436 |
| wikiData | Q104171851 |