Haliclonadiamine
| Internal ID | a46461d8-359b-4a9a-bf94-41f8cc109572 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Secondary amines > Dialkylamines |
| IUPAC Name | (1S,2E,4E,6S,7R,12S,14R,20S,22S,27R)-15,19-diazapentacyclo[18.7.0.06,14.07,12.022,27]heptacosa-2,4-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40N2/c1-3-10-20-18(8-1)16-24-22(20)12-5-6-13-23-21-11-4-2-9-19(21)17-25(23)27-15-7-14-26-24/h5-6,12-13,18-27H,1-4,7-11,14-17H2/b12-5+,13-6+/t18-,19-,20+,21+,22-,23-,24-,25+/m0/s1 |
| InChI Key | ZKTFUNZCYRUILZ-ROZCUQDQSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C25H40N2 |
| Molecular Weight | 368.60 g/mol |
| Exact Mass | 368.319149284 g/mol |
| Topological Polar Surface Area (TPSA) | 24.10 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL2177349 |
| BDBM50398326 |
| (1S,2E,4E,6S,7R,12S,14S,20R,22S,27R)-15,19-diazapentacyclo[18.7.0.06,14.07,12.022,27]heptacosa-2,4-diene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9683 | 96.83% |
| Caco-2 | + | 0.5091 | 50.91% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.7246 | 72.46% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9576 | 95.76% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5406 | 54.06% |
| P-glycoprotein inhibitior | - | 0.6997 | 69.97% |
| P-glycoprotein substrate | - | 0.8815 | 88.15% |
| CYP3A4 substrate | - | 0.5757 | 57.57% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | + | 0.4520 | 45.20% |
| CYP3A4 inhibition | - | 0.9675 | 96.75% |
| CYP2C9 inhibition | - | 0.8753 | 87.53% |
| CYP2C19 inhibition | - | 0.9003 | 90.03% |
| CYP2D6 inhibition | + | 0.5164 | 51.64% |
| CYP1A2 inhibition | - | 0.5706 | 57.06% |
| CYP2C8 inhibition | - | 0.8433 | 84.33% |
| CYP inhibitory promiscuity | - | 0.7983 | 79.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7156 | 71.56% |
| Eye corrosion | - | 0.8016 | 80.16% |
| Eye irritation | - | 0.8672 | 86.72% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.5200 | 52.00% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7720 | 77.20% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8398 | 83.98% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6632 | 66.32% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5965 | 59.65% |
| Acute Oral Toxicity (c) | III | 0.5599 | 55.99% |
| Estrogen receptor binding | + | 0.6646 | 66.46% |
| Androgen receptor binding | + | 0.6689 | 66.89% |
| Thyroid receptor binding | + | 0.6296 | 62.96% |
| Glucocorticoid receptor binding | - | 0.5968 | 59.68% |
| Aromatase binding | + | 0.6744 | 67.44% |
| PPAR gamma | + | 0.6526 | 65.26% |
| Honey bee toxicity | - | 0.7718 | 77.18% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.35% | 97.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 91.97% | 95.88% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.72% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.44% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.41% | 97.25% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.52% | 95.51% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 85.68% | 94.55% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.61% | 98.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.27% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.50% | 93.04% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.12% | 92.88% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.77% | 97.21% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.57% | 94.23% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.56% | 95.58% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.79% | 90.71% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 81.58% | 99.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.16% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.04% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10316977 |
| LOTUS | LTS0217229 |
| wikiData | Q104403308 |