N-[(3R,10S,13S,17S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide
| Internal ID | bfccddb1-bf1f-44fc-9739-3429dab87889 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives |
| IUPAC Name | N-[(3R,10S,13S,17S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50N2O/c1-19(2)17-27(32)31(8)22-13-15-28(4)21(18-22)9-10-23-25-12-11-24(20(3)30(6)7)29(25,5)16-14-26(23)28/h17,20-26H,9-16,18H2,1-8H3/t20?,21?,22-,23?,24-,25?,26?,28+,29-/m1/s1 |
| InChI Key | AMPGFGUJCWGBEW-XVRSPPRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50N2O |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.392314223 g/mol |
| Topological Polar Surface Area (TPSA) | 23.60 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.39 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[(3R,10S,13S,17S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/07/1198dc30-2455-11ee-85f3-2117391fb7f2.jpg "2D Structure of N-[(3R,10S,13S,17S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | - | 0.5345 | 53.45% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Plasma membrane | 0.3478 | 34.78% |
| OATP2B1 inhibitior | - | 0.7229 | 72.29% |
| OATP1B1 inhibitior | + | 0.8324 | 83.24% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.7027 | 70.27% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8901 | 89.01% |
| P-glycoprotein inhibitior | + | 0.6279 | 62.79% |
| P-glycoprotein substrate | - | 0.5070 | 50.70% |
| CYP3A4 substrate | + | 0.7347 | 73.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8086 | 80.86% |
| CYP3A4 inhibition | - | 0.6791 | 67.91% |
| CYP2C9 inhibition | - | 0.5645 | 56.45% |
| CYP2C19 inhibition | - | 0.6483 | 64.83% |
| CYP2D6 inhibition | - | 0.8993 | 89.93% |
| CYP1A2 inhibition | - | 0.7196 | 71.96% |
| CYP2C8 inhibition | - | 0.8201 | 82.01% |
| CYP inhibitory promiscuity | + | 0.5654 | 56.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5850 | 58.50% |
| Eye corrosion | - | 0.9689 | 96.89% |
| Eye irritation | - | 0.9630 | 96.30% |
| Skin irritation | - | 0.6586 | 65.86% |
| Skin corrosion | - | 0.7481 | 74.81% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6573 | 65.73% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5333 | 53.33% |
| skin sensitisation | - | 0.7708 | 77.08% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8434 | 84.34% |
| Acute Oral Toxicity (c) | III | 0.5734 | 57.34% |
| Estrogen receptor binding | + | 0.8917 | 89.17% |
| Androgen receptor binding | + | 0.8044 | 80.44% |
| Thyroid receptor binding | + | 0.5838 | 58.38% |
| Glucocorticoid receptor binding | + | 0.6418 | 64.18% |
| Aromatase binding | + | 0.6570 | 65.70% |
| PPAR gamma | + | 0.6971 | 69.71% |
| Honey bee toxicity | - | 0.6926 | 69.26% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 | 98.09% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 94.84% | 96.01% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.73% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.08% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.67% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.36% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.84% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.79% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.75% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.52% | 96.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.34% | 91.03% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.28% | 99.35% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.10% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.03% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.37% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.32% | 98.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.00% | 97.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.79% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.08% | 93.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.84% | 85.11% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.88% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.70% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.67% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.63% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.40% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.54% | 95.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.52% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.42% | 94.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.96% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.48% | 95.56% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.42% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.28% | 89.05% |
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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| Sarcococca coriacea |