2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
| Internal ID | 3e448bbe-4fdd-4fa7-9884-ee7f0ede97e4 |
| 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-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O4/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/h16-17,21-24,32H,3,6-15H2,1-2,4-5H3,(H,30,31) |
| InChI Key | XGSLOUPSTWDKAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O4 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.94 |
| 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-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0f043d90-8576-11ee-a83f-efce1df45b43.jpg "2D Structure of 2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.5199 | 51.99% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7870 | 78.70% |
| OATP2B1 inhibitior | - | 0.8657 | 86.57% |
| OATP1B1 inhibitior | + | 0.8638 | 86.38% |
| OATP1B3 inhibitior | - | 0.5647 | 56.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7282 | 72.82% |
| BSEP inhibitior | + | 0.8929 | 89.29% |
| P-glycoprotein inhibitior | + | 0.5761 | 57.61% |
| P-glycoprotein substrate | - | 0.6585 | 65.85% |
| CYP3A4 substrate | + | 0.6933 | 69.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9197 | 91.97% |
| 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 | - | 0.6127 | 61.27% |
| CYP inhibitory promiscuity | - | 0.8959 | 89.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7005 | 70.05% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9496 | 94.96% |
| Skin irritation | + | 0.6593 | 65.93% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4605 | 46.05% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5666 | 56.66% |
| skin sensitisation | - | 0.7533 | 75.33% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.9212 | 92.12% |
| Acute Oral Toxicity (c) | I | 0.8165 | 81.65% |
| Estrogen receptor binding | + | 0.8414 | 84.14% |
| Androgen receptor binding | + | 0.8720 | 87.20% |
| Thyroid receptor binding | + | 0.5891 | 58.91% |
| Glucocorticoid receptor binding | + | 0.8677 | 86.77% |
| Aromatase binding | + | 0.8373 | 83.73% |
| PPAR gamma | + | 0.6326 | 63.26% |
| Honey bee toxicity | - | 0.8220 | 82.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 | 98.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.94% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.30% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.73% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.17% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.83% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.75% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.46% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.02% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.90% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.79% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.62% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.60% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.40% | 94.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.22% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.14% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.29% | 86.33% |
| CHEMBL1940 | Q13936 | Voltage-gated L-type calcium channel alpha-1C subunit | 81.13% | 86.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.44% | 92.62% |
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 | 163043719 |
| LOTUS | LTS0034117 |
| wikiData | Q105327794 |