Irehdiamine C
| Internal ID | 8cea0242-e43a-4261-903d-c193130118f6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N)C)C)NC |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N)C)C)NC |
| InChI | InChI=1S/C22H38N2/c1-14(24-4)18-7-8-19-17-6-5-15-13-16(23)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,14,16-20,24H,6-13,23H2,1-4H3/t14-,16-,17-,18+,19-,20-,21-,22+/m0/s1 |
| InChI Key | POJWJINBSWQNEL-KUJPYBTHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H38N2 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.303499221 g/mol |
| Topological Polar Surface Area (TPSA) | 38.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| Irehdiamine C |
| DTXSID201237181 |
| Pregn-5-ene-3,20-diamine, N20-methyl-, (3beta,20S)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.6066 | 60.66% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.7168 | 71.68% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.9448 | 94.48% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6396 | 63.96% |
| P-glycoprotein inhibitior | - | 0.7170 | 71.70% |
| P-glycoprotein substrate | + | 0.5999 | 59.99% |
| CYP3A4 substrate | + | 0.6822 | 68.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4607 | 46.07% |
| CYP3A4 inhibition | - | 0.7773 | 77.73% |
| CYP2C9 inhibition | - | 0.7582 | 75.82% |
| CYP2C19 inhibition | - | 0.7883 | 78.83% |
| CYP2D6 inhibition | - | 0.8769 | 87.69% |
| CYP1A2 inhibition | - | 0.8001 | 80.01% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5983 | 59.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5432 | 54.32% |
| Eye corrosion | - | 0.9623 | 96.23% |
| Eye irritation | - | 0.9901 | 99.01% |
| Skin irritation | - | 0.6929 | 69.29% |
| Skin corrosion | - | 0.7192 | 71.92% |
| Ames mutagenesis | - | 0.8544 | 85.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5741 | 57.41% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7410 | 74.10% |
| skin sensitisation | - | 0.6574 | 65.74% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6711 | 67.11% |
| Acute Oral Toxicity (c) | III | 0.6454 | 64.54% |
| Estrogen receptor binding | + | 0.8694 | 86.94% |
| Androgen receptor binding | + | 0.7230 | 72.30% |
| Thyroid receptor binding | + | 0.7021 | 70.21% |
| Glucocorticoid receptor binding | + | 0.7316 | 73.16% |
| Aromatase binding | + | 0.5661 | 56.61% |
| PPAR gamma | - | 0.5669 | 56.69% |
| Honey bee toxicity | - | 0.6844 | 68.44% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 97.53% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.32% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.99% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.59% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.02% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.77% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.40% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.47% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.90% | 91.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.55% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.67% | 92.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.36% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.29% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.86% | 95.71% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.51% | 95.88% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.48% | 82.69% |
| CHEMBL204 | P00734 | Thrombin | 82.20% | 96.01% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.82% | 95.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.71% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.05% | 85.30% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.04% | 88.81% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 81.03% | 95.42% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.02% | 89.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.88% | 93.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.56% | 80.96% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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