Pregn-5-en-18-ol, 20-amino-3-(methylamino)-, (3beta,20S)-
| Internal ID | b16dc971-3da7-431f-afe6-9d36dc679939 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids |
| IUPAC Name | [(3S,8R,9S,10R,13R,14S,17S)-17-[(1S)-1-aminoethyl]-10-methyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC)C)CO)N |
| 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)NC)C)CO)N |
| InChI | InChI=1S/C22H38N2O/c1-14(23)18-6-7-20-17-5-4-15-12-16(24-3)8-10-21(15,2)19(17)9-11-22(18,20)13-25/h4,14,16-20,24-25H,5-13,23H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1 |
| InChI Key | IWPHKBURLTUNJI-QLPKIABKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H38N2O |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.298413840 g/mol |
| Topological Polar Surface Area (TPSA) | 58.30 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| Pregn-5-en-18-ol, 20-amino-3-(methylamino)-, (3.beta.,20S)- |
| N3-Methylholarrhimine |
| Monomethylholarrhimine II |
| IWPHKBURLTUNJI-QLPKIABKSA-N |
| 20-Amino-3-(methylamino)pregn-5-en-18-ol # |
| 27741-48-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.5464 | 54.64% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6869 | 68.69% |
| OATP2B1 inhibitior | - | 0.8660 | 86.60% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6093 | 60.93% |
| BSEP inhibitior | + | 0.6996 | 69.96% |
| P-glycoprotein inhibitior | - | 0.7533 | 75.33% |
| P-glycoprotein substrate | + | 0.6431 | 64.31% |
| CYP3A4 substrate | + | 0.6339 | 63.39% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | + | 0.3911 | 39.11% |
| CYP3A4 inhibition | - | 0.8204 | 82.04% |
| CYP2C9 inhibition | - | 0.6841 | 68.41% |
| CYP2C19 inhibition | - | 0.7862 | 78.62% |
| CYP2D6 inhibition | - | 0.8094 | 80.94% |
| CYP1A2 inhibition | - | 0.7804 | 78.04% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.5075 | 50.75% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5830 | 58.30% |
| Eye corrosion | - | 0.9652 | 96.52% |
| Eye irritation | - | 0.9948 | 99.48% |
| Skin irritation | - | 0.7095 | 70.95% |
| Skin corrosion | - | 0.8356 | 83.56% |
| Ames mutagenesis | - | 0.8144 | 81.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5458 | 54.58% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5315 | 53.15% |
| skin sensitisation | - | 0.7298 | 72.98% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7323 | 73.23% |
| Acute Oral Toxicity (c) | III | 0.6443 | 64.43% |
| Estrogen receptor binding | + | 0.8928 | 89.28% |
| Androgen receptor binding | + | 0.7625 | 76.25% |
| Thyroid receptor binding | + | 0.6704 | 67.04% |
| Glucocorticoid receptor binding | + | 0.8505 | 85.05% |
| Aromatase binding | + | 0.6482 | 64.82% |
| PPAR gamma | - | 0.5444 | 54.44% |
| Honey bee toxicity | - | 0.8226 | 82.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9602 | 96.02% |
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 | 98.86% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.18% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.56% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.20% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.26% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.23% | 97.09% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 89.07% | 95.42% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.94% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.61% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.35% | 97.79% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.47% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.42% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.32% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.16% | 91.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.68% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.70% | 97.25% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.56% | 91.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.27% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.15% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.83% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.94% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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