(5S,8S,9S,10S,13S,14S,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
| Internal ID | 018d4c87-867c-4592-9f27-156c017e4d61 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (5S,8S,9S,10S,13S,14S,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| SMILES (Canonical) | CC12CCC(=O)CC1CCC3C2C(=O)CC4(C3CC(C4)O)C |
| SMILES (Isomeric) | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3C[C@H](C4)O)C |
| InChI | InChI=1S/C19H28O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11,13-15,17,21H,3-10H2,1-2H3/t11-,13+,14-,15-,17+,18-,19-/m0/s1 |
| InChI Key | OWGDNJFJSVLTKK-HRZZQHDVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O3 |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (5S,8S,9S,10S,13S,14S,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/07/68488d60-2631-11ee-9670-0fabb61548ab.jpg "2D Structure of (5S,8S,9S,10S,13S,14S,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.7693 | 76.93% |
| Blood Brain Barrier | + | 0.7580 | 75.80% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7267 | 72.67% |
| OATP2B1 inhibitior | - | 0.8690 | 86.90% |
| OATP1B1 inhibitior | + | 0.8953 | 89.53% |
| OATP1B3 inhibitior | + | 0.9770 | 97.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5715 | 57.15% |
| P-glycoprotein inhibitior | - | 0.5954 | 59.54% |
| P-glycoprotein substrate | - | 0.6605 | 66.05% |
| CYP3A4 substrate | + | 0.6823 | 68.23% |
| CYP2C9 substrate | - | 0.5308 | 53.08% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8894 | 88.94% |
| CYP2C9 inhibition | - | 0.8793 | 87.93% |
| CYP2C19 inhibition | - | 0.9584 | 95.84% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.9103 | 91.03% |
| CYP2C8 inhibition | - | 0.7603 | 76.03% |
| CYP inhibitory promiscuity | - | 0.9777 | 97.77% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5996 | 59.96% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9236 | 92.36% |
| Skin irritation | + | 0.6185 | 61.85% |
| Skin corrosion | - | 0.8681 | 86.81% |
| Ames mutagenesis | - | 0.7118 | 71.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6437 | 64.37% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7623 | 76.23% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6901 | 69.01% |
| Acute Oral Toxicity (c) | III | 0.6223 | 62.23% |
| Estrogen receptor binding | + | 0.8920 | 89.20% |
| Androgen receptor binding | + | 0.7829 | 78.29% |
| Thyroid receptor binding | + | 0.8063 | 80.63% |
| Glucocorticoid receptor binding | + | 0.8360 | 83.60% |
| Aromatase binding | + | 0.7106 | 71.06% |
| PPAR gamma | - | 0.8066 | 80.66% |
| Honey bee toxicity | - | 0.7907 | 79.07% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9442 | 94.42% |
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 | 94.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.34% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.84% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.26% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.23% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.36% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.50% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.53% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.49% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.49% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.28% | 93.04% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.35% | 95.38% |
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