3-[4-(15-Hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)furan-2-yl]-2-methylpropanoic acid
| Internal ID | 40f6ec87-9ac8-4f68-aad5-2c352fca33a5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > 17-furanylsteroids and derivatives |
| IUPAC Name | 3-[4-(15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)furan-2-yl]-2-methylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O7/c1-15(26(35)36)9-17-10-16(14-37-17)18-11-23(34)30(6)25-19(31)12-21-27(2,3)22(33)7-8-28(21,4)24(25)20(32)13-29(18,30)5/h10,14-15,18,21,23,34H,7-9,11-13H2,1-6H3,(H,35,36) |
| InChI Key | OUVYMXFMCMMQQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O7 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[4-(15-Hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)furan-2-yl]-2-methylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c4890390-8070-11ee-9fbe-9f008b87fbe9.jpg "2D Structure of 3-[4-(15-Hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)furan-2-yl]-2-methylpropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | - | 0.6643 | 66.43% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8417 | 84.17% |
| OATP2B1 inhibitior | - | 0.5753 | 57.53% |
| OATP1B1 inhibitior | + | 0.8077 | 80.77% |
| OATP1B3 inhibitior | + | 0.8847 | 88.47% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8927 | 89.27% |
| P-glycoprotein inhibitior | + | 0.6192 | 61.92% |
| P-glycoprotein substrate | - | 0.5700 | 57.00% |
| CYP3A4 substrate | + | 0.6504 | 65.04% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | + | 0.7750 | 77.50% |
| CYP2C9 inhibition | - | 0.8183 | 81.83% |
| CYP2C19 inhibition | - | 0.8294 | 82.94% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.7773 | 77.73% |
| CYP2C8 inhibition | + | 0.4819 | 48.19% |
| CYP inhibitory promiscuity | - | 0.6948 | 69.48% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5252 | 52.52% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9181 | 91.81% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | - | 0.7491 | 74.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6439 | 64.39% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6785 | 67.85% |
| skin sensitisation | - | 0.7967 | 79.67% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9152 | 91.52% |
| Acute Oral Toxicity (c) | III | 0.4333 | 43.33% |
| Estrogen receptor binding | + | 0.7115 | 71.15% |
| Androgen receptor binding | + | 0.7056 | 70.56% |
| Thyroid receptor binding | + | 0.6934 | 69.34% |
| Glucocorticoid receptor binding | + | 0.8164 | 81.64% |
| Aromatase binding | + | 0.7283 | 72.83% |
| PPAR gamma | + | 0.6439 | 64.39% |
| Honey bee toxicity | - | 0.7733 | 77.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.09% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.97% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.29% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.35% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.67% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.54% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.05% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.94% | 85.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.38% | 91.19% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.69% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14193984 |
| LOTUS | LTS0094174 |
| wikiData | Q105200475 |