N-[(3R,4R,10R,13S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
| Internal ID | 9520aea4-5a8a-4a2d-a26a-24daae3c2f6f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | N-[(3R,4R,10R,13S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)NC(=O)C5=CC=CC=C5)C)C)N(C)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@H]([C@@H]4O)NC(=O)C5=CC=CC=C5)C)C)N(C)C |
| InChI | InChI=1S/C30H46N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,19,21-27,33H,11-18H2,1-5H3,(H,31,34)/t19-,21?,22+,23?,24?,25?,26+,27+,29+,30+/m0/s1 |
| InChI Key | CNUYQHVJXXHWTA-RAHPECDGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46N2O2 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.35592871 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[(3R,4R,10R,13S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide](https://plantaedb.com/storage/docs/compounds/2023/07/658efc50-259d-11ee-96a0-3988e44182a3.jpg "2D Structure of N-[(3R,4R,10R,13S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9734 | 97.34% |
| Caco-2 | - | 0.7431 | 74.31% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5905 | 59.05% |
| OATP2B1 inhibitior | - | 0.7105 | 71.05% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.8892 | 88.92% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7765 | 77.65% |
| P-glycoprotein inhibitior | + | 0.5751 | 57.51% |
| P-glycoprotein substrate | - | 0.5518 | 55.18% |
| CYP3A4 substrate | + | 0.7098 | 70.98% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | + | 0.3810 | 38.10% |
| CYP3A4 inhibition | + | 0.5757 | 57.57% |
| CYP2C9 inhibition | - | 0.6299 | 62.99% |
| CYP2C19 inhibition | - | 0.6424 | 64.24% |
| CYP2D6 inhibition | - | 0.7350 | 73.50% |
| CYP1A2 inhibition | - | 0.8380 | 83.80% |
| CYP2C8 inhibition | - | 0.7275 | 72.75% |
| CYP inhibitory promiscuity | - | 0.6987 | 69.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6348 | 63.48% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9705 | 97.05% |
| Skin irritation | - | 0.7529 | 75.29% |
| Skin corrosion | - | 0.8891 | 88.91% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7333 | 73.33% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6725 | 67.25% |
| skin sensitisation | - | 0.8676 | 86.76% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8166 | 81.66% |
| Acute Oral Toxicity (c) | III | 0.5825 | 58.25% |
| Estrogen receptor binding | + | 0.8327 | 83.27% |
| Androgen receptor binding | + | 0.7423 | 74.23% |
| Thyroid receptor binding | + | 0.6529 | 65.29% |
| Glucocorticoid receptor binding | + | 0.6682 | 66.82% |
| Aromatase binding | + | 0.7126 | 71.26% |
| PPAR gamma | + | 0.7184 | 71.84% |
| Honey bee toxicity | - | 0.7994 | 79.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9544 | 95.44% |
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 | 98.92% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.48% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.80% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 89.56% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.96% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.04% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.70% | 85.31% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.42% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.25% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.04% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.21% | 95.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.15% | 93.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.55% | 85.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.81% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.46% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.37% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.99% | 97.14% |
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