Irehdiamine B
| Internal ID | d5f3fd37-ee19-4a3d-8bd1-f0471c28e7b3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids |
| IUPAC Name | (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-aminoethyl]-N,10,13-trimethyl-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)NC)C)C)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)C)N |
| InChI | InChI=1S/C22H38N2/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)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 | MTTRNPRLWQGKCB-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 |
| Kurchamine |
| Kurchamin |
| MTTRNPRLWQGKCB-KUJPYBTHSA-N |
| Pregn-5-ene-3.beta.,20.alpha.-diamine, N3-methyl- |
| Pregn-5-ene-3,20-diamine, N3-methyl-, (3.beta.,20S)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.5913 | 59.13% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.7168 | 71.68% |
| OATP2B1 inhibitior | - | 0.8636 | 86.36% |
| OATP1B1 inhibitior | + | 0.9520 | 95.20% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6701 | 67.01% |
| P-glycoprotein inhibitior | - | 0.6203 | 62.03% |
| P-glycoprotein substrate | + | 0.5808 | 58.08% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| 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 | - | 0.6058 | 60.58% |
| 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 | - | 0.9882 | 98.82% |
| Skin irritation | - | 0.6929 | 69.29% |
| Skin corrosion | - | 0.7192 | 71.92% |
| Ames mutagenesis | - | 0.8044 | 80.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5492 | 54.92% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7569 | 75.69% |
| skin sensitisation | - | 0.6574 | 65.74% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7946 | 79.46% |
| Acute Oral Toxicity (c) | III | 0.6454 | 64.54% |
| Estrogen receptor binding | + | 0.8409 | 84.09% |
| Androgen receptor binding | + | 0.7446 | 74.46% |
| Thyroid receptor binding | + | 0.6396 | 63.96% |
| Glucocorticoid receptor binding | + | 0.8036 | 80.36% |
| Aromatase binding | + | 0.5649 | 56.49% |
| PPAR gamma | - | 0.5319 | 53.19% |
| Honey bee toxicity | - | 0.7417 | 74.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| 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 | 97.29% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.91% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.72% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.65% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.04% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.61% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.32% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.81% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.58% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.38% | 82.69% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.27% | 91.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.65% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.58% | 95.89% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.58% | 83.10% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.56% | 91.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.00% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.45% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.05% | 93.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.71% | 93.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.58% | 97.14% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 80.56% | 95.55% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.41% | 91.79% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.32% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.30% | 95.56% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 80.29% | 83.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.26% | 96.43% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.12% | 95.88% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.10% | 82.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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