2-(17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
| Internal ID | 10240feb-f05b-4049-90aa-feaf3e184b0b |
| 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-(17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O4/c1-17(2)18(3)6-9-24(25(30)31)28(32)15-12-23-21-8-7-19-16-20(29)10-13-26(19,4)22(21)11-14-27(23,28)5/h10,13,16-17,21-24,32H,3,6-9,11-12,14-15H2,1-2,4-5H3,(H,30,31) |
| InChI Key | WMFJJEWIPLUFAJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O4 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e0048450-8365-11ee-94e0-cbd726d5485c.jpg "2D Structure of 2-(17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.6262 | 62.62% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7870 | 78.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | - | 0.5647 | 56.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7282 | 72.82% |
| BSEP inhibitior | + | 0.9484 | 94.84% |
| P-glycoprotein inhibitior | + | 0.5878 | 58.78% |
| P-glycoprotein substrate | - | 0.6782 | 67.82% |
| CYP3A4 substrate | + | 0.7041 | 70.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9210 | 92.10% |
| CYP3A4 inhibition | - | 0.7971 | 79.71% |
| CYP2C9 inhibition | - | 0.8760 | 87.60% |
| CYP2C19 inhibition | - | 0.9130 | 91.30% |
| CYP2D6 inhibition | - | 0.9613 | 96.13% |
| CYP1A2 inhibition | - | 0.9307 | 93.07% |
| CYP2C8 inhibition | + | 0.5683 | 56.83% |
| CYP inhibitory promiscuity | - | 0.8959 | 89.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7005 | 70.05% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9478 | 94.78% |
| Skin irritation | + | 0.6593 | 65.93% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.8627 | 86.27% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6749 | 67.49% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5094 | 50.94% |
| skin sensitisation | - | 0.7533 | 75.33% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.9341 | 93.41% |
| Acute Oral Toxicity (c) | I | 0.8165 | 81.65% |
| Estrogen receptor binding | + | 0.8697 | 86.97% |
| Androgen receptor binding | + | 0.8827 | 88.27% |
| Thyroid receptor binding | + | 0.6165 | 61.65% |
| Glucocorticoid receptor binding | + | 0.8732 | 87.32% |
| Aromatase binding | + | 0.8231 | 82.31% |
| PPAR gamma | + | 0.5600 | 56.00% |
| Honey bee toxicity | - | 0.8542 | 85.42% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 | 98.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.40% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.65% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.78% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.88% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.18% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.58% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.69% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.10% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.76% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.50% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.22% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.16% | 92.62% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.14% | 93.67% |
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 | 162852808 |
| LOTUS | LTS0190794 |
| wikiData | Q105308517 |