Terminamine F
| Internal ID | e0b04d3b-4d05-4cd8-9b9e-f343dadf03d5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids |
| IUPAC Name | N-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-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/C27H43NO2/c1-17(2)15-25(30)28(6)20-11-13-26(4)19(16-20)7-8-21-23-10-9-22(18(3)29)27(23,5)14-12-24(21)26/h15,19-24H,7-14,16H2,1-6H3/t19-,20+,21-,22+,23-,24-,26-,27+/m0/s1 |
| InChI Key | DVMUKIWOCNJTAW-CEKJLZKOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H43NO2 |
| Molecular Weight | 413.60 g/mol |
| Exact Mass | 413.329379614 g/mol |
| Topological Polar Surface Area (TPSA) | 37.40 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| N-((3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-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 |
| N-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-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 |
| RefChem:187990 |
| 1389397-35-6 |
| CHEMBL2087204 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.5285 | 52.85% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.3846 | 38.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3599 | 35.99% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.6218 | 62.18% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9310 | 93.10% |
| P-glycoprotein inhibitior | + | 0.7299 | 72.99% |
| P-glycoprotein substrate | - | 0.5981 | 59.81% |
| CYP3A4 substrate | + | 0.7742 | 77.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8934 | 89.34% |
| CYP3A4 inhibition | - | 0.7562 | 75.62% |
| CYP2C9 inhibition | + | 0.5461 | 54.61% |
| CYP2C19 inhibition | + | 0.5841 | 58.41% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.6676 | 66.76% |
| CYP2C8 inhibition | - | 0.7992 | 79.92% |
| CYP inhibitory promiscuity | + | 0.7254 | 72.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5359 | 53.59% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | - | 0.9689 | 96.89% |
| Skin irritation | - | 0.6853 | 68.53% |
| Skin corrosion | - | 0.8350 | 83.50% |
| Ames mutagenesis | - | 0.7360 | 73.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3980 | 39.80% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5709 | 57.09% |
| skin sensitisation | - | 0.7800 | 78.00% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7797 | 77.97% |
| Acute Oral Toxicity (c) | III | 0.5500 | 55.00% |
| Estrogen receptor binding | + | 0.9080 | 90.80% |
| Androgen receptor binding | + | 0.8239 | 82.39% |
| Thyroid receptor binding | + | 0.5667 | 56.67% |
| Glucocorticoid receptor binding | + | 0.6916 | 69.16% |
| Aromatase binding | + | 0.5753 | 57.53% |
| PPAR gamma | + | 0.6784 | 67.84% |
| Honey bee toxicity | - | 0.7157 | 71.57% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 | 97.81% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 96.11% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.97% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.26% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.79% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.70% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.74% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.77% | 90.17% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.93% | 91.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.89% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.83% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.31% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.08% | 89.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.53% | 97.50% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.36% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.60% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.54% | 97.93% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.58% | 85.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.47% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.15% | 85.30% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.14% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.12% | 99.35% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 80.09% | 95.00% |
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