2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
| Internal ID | 7c7d7dff-0c29-4e37-a150-520f1368e5bb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O3/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/h9,17,19-20,22-25,29H,3,6-8,10-16H2,1-2,4-5H3,(H,30,31) |
| InChI Key | CORAIUAXWDSGOB-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 | 6.90 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0a08ef50-85ed-11ee-a773-610924f5c786.jpg "2D Structure of 2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.5792 | 57.92% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8114 | 81.14% |
| OATP2B1 inhibitior | - | 0.5786 | 57.86% |
| OATP1B1 inhibitior | + | 0.8173 | 81.73% |
| OATP1B3 inhibitior | - | 0.2423 | 24.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8262 | 82.62% |
| P-glycoprotein inhibitior | - | 0.5208 | 52.08% |
| P-glycoprotein substrate | - | 0.5632 | 56.32% |
| CYP3A4 substrate | + | 0.6526 | 65.26% |
| CYP2C9 substrate | - | 0.8404 | 84.04% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.8351 | 83.51% |
| CYP2C9 inhibition | - | 0.9121 | 91.21% |
| CYP2C19 inhibition | - | 0.8919 | 89.19% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.9429 | 94.29% |
| CYP2C8 inhibition | - | 0.7703 | 77.03% |
| CYP inhibitory promiscuity | - | 0.7995 | 79.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | + | 0.6554 | 65.54% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6633 | 66.33% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5457 | 54.57% |
| skin sensitisation | - | 0.5906 | 59.06% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7531 | 75.31% |
| Acute Oral Toxicity (c) | III | 0.4944 | 49.44% |
| Estrogen receptor binding | + | 0.7236 | 72.36% |
| Androgen receptor binding | + | 0.5362 | 53.62% |
| Thyroid receptor binding | + | 0.6800 | 68.00% |
| Glucocorticoid receptor binding | + | 0.7854 | 78.54% |
| Aromatase binding | + | 0.6223 | 62.23% |
| PPAR gamma | + | 0.6119 | 61.19% |
| Honey bee toxicity | - | 0.8595 | 85.95% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.72% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.99% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.81% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.47% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.91% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.00% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.55% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.75% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.61% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.06% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.88% | 82.69% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.64% | 94.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.79% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.17% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.40% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.78% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.56% | 92.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.23% | 85.31% |
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 | 86182399 |
| LOTUS | LTS0250241 |
| wikiData | Q104967245 |