(3R,8S,9S,10R,13S,14S,17R)-17-ethyl-10,13-dimethyl-3-(methylamino)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
| Internal ID | 30331e2a-a2e3-409a-9334-54835391431b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids |
| IUPAC Name | (3R,8S,9S,10R,13S,14S,17R)-17-ethyl-10,13-dimethyl-3-(methylamino)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H35NO/c1-5-17-20(24)13-19-16-7-6-14-12-15(23-4)8-10-21(14,2)18(16)9-11-22(17,19)3/h6,15-19,23H,5,7-13H2,1-4H3/t15-,16-,17+,18+,19+,21+,22-/m1/s1 |
| InChI Key | QCJJVDOQIBEJFX-YVBZONKWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H35NO |
| Molecular Weight | 329.50 g/mol |
| Exact Mass | 329.271864740 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3R,8S,9S,10R,13S,14S,17R)-17-ethyl-10,13-dimethyl-3-(methylamino)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one](https://plantaedb.com/storage/docs/compounds/2023/07/holadysine.jpg "2D Structure of (3R,8S,9S,10R,13S,14S,17R)-17-ethyl-10,13-dimethyl-3-(methylamino)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6918 | 69.18% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4184 | 41.84% |
| OATP2B1 inhibitior | - | 0.8674 | 86.74% |
| OATP1B1 inhibitior | + | 0.9401 | 94.01% |
| OATP1B3 inhibitior | + | 0.9727 | 97.27% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8632 | 86.32% |
| P-glycoprotein inhibitior | - | 0.4620 | 46.20% |
| P-glycoprotein substrate | - | 0.5203 | 52.03% |
| CYP3A4 substrate | + | 0.6654 | 66.54% |
| CYP2C9 substrate | - | 0.8017 | 80.17% |
| CYP2D6 substrate | + | 0.3664 | 36.64% |
| CYP3A4 inhibition | - | 0.7685 | 76.85% |
| CYP2C9 inhibition | - | 0.7399 | 73.99% |
| CYP2C19 inhibition | - | 0.7594 | 75.94% |
| CYP2D6 inhibition | - | 0.7815 | 78.15% |
| CYP1A2 inhibition | - | 0.8550 | 85.50% |
| CYP2C8 inhibition | + | 0.4598 | 45.98% |
| CYP inhibitory promiscuity | + | 0.6894 | 68.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5541 | 55.41% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9826 | 98.26% |
| Skin irritation | - | 0.6001 | 60.01% |
| Skin corrosion | - | 0.8888 | 88.88% |
| Ames mutagenesis | - | 0.8448 | 84.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4668 | 46.68% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7058 | 70.58% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6672 | 66.72% |
| Acute Oral Toxicity (c) | III | 0.5255 | 52.55% |
| Estrogen receptor binding | + | 0.8834 | 88.34% |
| Androgen receptor binding | + | 0.7344 | 73.44% |
| Thyroid receptor binding | + | 0.7135 | 71.35% |
| Glucocorticoid receptor binding | + | 0.8350 | 83.50% |
| Aromatase binding | - | 0.5171 | 51.71% |
| PPAR gamma | - | 0.5463 | 54.63% |
| Honey bee toxicity | - | 0.7824 | 78.24% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9601 | 96.01% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.89% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.17% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.14% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.00% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.74% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.95% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.82% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.47% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.34% | 98.59% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.66% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.35% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.59% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.19% | 90.71% |
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