17R-Drospirenone
| Internal ID | 1bfc5287-2914-40d2-9550-563458a660f0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Spironolactones and derivatives |
| IUPAC Name | 10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione |
| SMILES (Canonical) | CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)C |
| SMILES (Isomeric) | CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)C |
| InChI | InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3 |
| InChI Key | METQSPRSQINEEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O3 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 17R-Drospirenone |
| CHEMBL3186202 |
| DTXSID30860831 |
| 5a,7a-dimethyl-1,1a,5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-tetradecahydro-3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'-furan]-3,5'(4H,4'H)-dione |
| LS-15057 |
| FT-0667800 |
| FT-0667802 |
| (2'S,4aR,4bS,6aS,7aS,8aS,8bS,8cR,8dR,9aR)-4a,6a-dimethyl-4,4a,4b,5,6,6a,7a,8,8a,8b,8c,8d,9,9a-tetradecahydro-3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-7,2'-furan]-2,5'(3H,4'H)-dione |
| 93920-59-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.6058 | 60.58% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.6873 | 68.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8299 | 82.99% |
| OATP1B3 inhibitior | + | 0.9770 | 97.70% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8535 | 85.35% |
| P-glycoprotein inhibitior | + | 0.7522 | 75.22% |
| P-glycoprotein substrate | - | 0.7068 | 70.68% |
| CYP3A4 substrate | + | 0.7979 | 79.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8978 | 89.78% |
| CYP3A4 inhibition | - | 0.8355 | 83.55% |
| CYP2C9 inhibition | - | 0.8665 | 86.65% |
| CYP2C19 inhibition | - | 0.7754 | 77.54% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.5534 | 55.34% |
| CYP2C8 inhibition | + | 0.7271 | 72.71% |
| CYP inhibitory promiscuity | - | 0.8541 | 85.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5409 | 54.09% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9832 | 98.32% |
| Skin irritation | - | 0.5691 | 56.91% |
| Skin corrosion | - | 0.9025 | 90.25% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6713 | 67.13% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5223 | 52.23% |
| skin sensitisation | - | 0.6388 | 63.88% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.4547 | 45.47% |
| Acute Oral Toxicity (c) | III | 0.7290 | 72.90% |
| Estrogen receptor binding | + | 0.6133 | 61.33% |
| Androgen receptor binding | + | 0.8696 | 86.96% |
| Thyroid receptor binding | + | 0.6771 | 67.71% |
| Glucocorticoid receptor binding | + | 0.9179 | 91.79% |
| Aromatase binding | + | 0.8882 | 88.82% |
| PPAR gamma | + | 0.6143 | 61.43% |
| Honey bee toxicity | - | 0.7675 | 76.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1871 | P10275 | Androgen Receptor |
27 nM 630 nM |
IC50 IC50 |
via Super-PRED
via Super-PRED |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor |
3.3 nM |
IC50 |
via Super-PRED
|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
707.9 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.48% | 94.45% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.40% | 94.78% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.81% | 86.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.65% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.10% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.21% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.54% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.96% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.94% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.24% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.63% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.51% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.25% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12803450 |
| LOTUS | LTS0036351 |
| wikiData | Q105162418 |