2-(10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
| Internal ID | d52b0471-19dd-40ba-a084-e19bd7551ff9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | CC(C)C(=C)CCC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)O |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)O |
| InChI | InChI=1S/C28H42O3/c1-17(2)18(3)6-8-22(26(30)31)24-11-10-23-21-9-7-19-16-20(29)12-14-27(19,4)25(21)13-15-28(23,24)5/h16-17,21-25H,3,6-15H2,1-2,4-5H3,(H,30,31) |
| InChI Key | YLCDDKYCRUEEQG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.83 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b5d95220-875a-11ee-86f4-e11e03b4f3fd.jpg "2D Structure of 2-(10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.5215 | 52.15% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8668 | 86.68% |
| OATP2B1 inhibitior | - | 0.7298 | 72.98% |
| OATP1B1 inhibitior | + | 0.8758 | 87.58% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8664 | 86.64% |
| P-glycoprotein inhibitior | + | 0.6611 | 66.11% |
| P-glycoprotein substrate | - | 0.7296 | 72.96% |
| CYP3A4 substrate | + | 0.7351 | 73.51% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.9114 | 91.14% |
| CYP3A4 inhibition | - | 0.7892 | 78.92% |
| CYP2C9 inhibition | - | 0.8660 | 86.60% |
| CYP2C19 inhibition | - | 0.8274 | 82.74% |
| CYP2D6 inhibition | - | 0.9590 | 95.90% |
| CYP1A2 inhibition | - | 0.9109 | 91.09% |
| CYP2C8 inhibition | - | 0.8064 | 80.64% |
| CYP inhibitory promiscuity | - | 0.8489 | 84.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6335 | 63.35% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | + | 0.6269 | 62.69% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5819 | 58.19% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5342 | 53.42% |
| skin sensitisation | - | 0.5870 | 58.70% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.9428 | 94.28% |
| Acute Oral Toxicity (c) | III | 0.7456 | 74.56% |
| Estrogen receptor binding | + | 0.8401 | 84.01% |
| Androgen receptor binding | + | 0.8639 | 86.39% |
| Thyroid receptor binding | + | 0.6595 | 65.95% |
| Glucocorticoid receptor binding | + | 0.8919 | 89.19% |
| Aromatase binding | + | 0.8189 | 81.89% |
| PPAR gamma | + | 0.6352 | 63.52% |
| Honey bee toxicity | - | 0.8231 | 82.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.99% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.78% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.55% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.49% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.72% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.96% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.71% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 88.18% | 94.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.87% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.42% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.28% | 97.09% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.85% | 96.09% |
| CHEMBL1940 | Q13936 | Voltage-gated L-type calcium channel alpha-1C subunit | 82.73% | 86.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.47% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.34% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162944544 |
| LOTUS | LTS0238915 |
| wikiData | Q105350045 |