2-(10,13-Dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
| Internal ID | 39abdc9d-f3e5-4391-82d3-f83330146950 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 2-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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/h7,17,21-25H,3,6,8-16H2,1-2,4-5H3,(H,30,31) |
| InChI Key | NHRGPUXNGZHCRE-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 | 6.80 |
| 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-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0d258790-83e5-11ee-ad60-5df82d28e360.jpg "2D Structure of 2-(10,13-Dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.5370 | 53.70% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8668 | 86.68% |
| OATP2B1 inhibitior | - | 0.7235 | 72.35% |
| OATP1B1 inhibitior | + | 0.9121 | 91.21% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7944 | 79.44% |
| P-glycoprotein inhibitior | + | 0.6767 | 67.67% |
| P-glycoprotein substrate | - | 0.6803 | 68.03% |
| CYP3A4 substrate | + | 0.7236 | 72.36% |
| CYP2C9 substrate | - | 0.6106 | 61.06% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| 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 | - | 0.5896 | 58.96% |
| 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 | - | 0.9448 | 94.48% |
| Skin irritation | + | 0.6269 | 62.69% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.8444 | 84.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5122 | 51.22% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5339 | 53.39% |
| skin sensitisation | - | 0.5870 | 58.70% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8761 | 87.61% |
| Acute Oral Toxicity (c) | III | 0.7456 | 74.56% |
| Estrogen receptor binding | + | 0.7528 | 75.28% |
| Androgen receptor binding | + | 0.7556 | 75.56% |
| Thyroid receptor binding | + | 0.5807 | 58.07% |
| Glucocorticoid receptor binding | + | 0.8203 | 82.03% |
| Aromatase binding | + | 0.7120 | 71.20% |
| PPAR gamma | + | 0.6136 | 61.36% |
| Honey bee toxicity | - | 0.8211 | 82.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.10% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.92% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.64% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.85% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.72% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.62% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.29% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.67% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.36% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.08% | 93.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.31% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.01% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.52% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.15% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.15% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.15% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.08% | 86.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.06% | 100.00% |
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 | 163099180 |
| LOTUS | LTS0005860 |
| wikiData | Q105179553 |