Plakinamine N
| Internal ID | a885868d-53aa-4f58-856a-a28755b77e98 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(3-propan-2-ylidenepyrrolidin-2-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48N2/c1-18(2)22-12-15-31-27(22)16-19(3)24-8-9-25-23-7-6-20-17-21(30)10-13-28(20,4)26(23)11-14-29(24,25)5/h7,19-21,24-27,31H,6,8-17,30H2,1-5H3/t19-,20+,21-,24-,25+,26+,27?,28+,29-/m1/s1 |
| InChI Key | VJHRMJFJZGQHMU-UGRPUGRDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H48N2 |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.381749540 g/mol |
| Topological Polar Surface Area (TPSA) | 38.10 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.4944 | 49.44% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5858 | 58.58% |
| OATP2B1 inhibitior | - | 0.5785 | 57.85% |
| OATP1B1 inhibitior | + | 0.8916 | 89.16% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8516 | 85.16% |
| P-glycoprotein inhibitior | + | 0.6307 | 63.07% |
| P-glycoprotein substrate | + | 0.6734 | 67.34% |
| CYP3A4 substrate | + | 0.6477 | 64.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4710 | 47.10% |
| CYP3A4 inhibition | - | 0.7929 | 79.29% |
| CYP2C9 inhibition | - | 0.7315 | 73.15% |
| CYP2C19 inhibition | - | 0.7483 | 74.83% |
| CYP2D6 inhibition | - | 0.7573 | 75.73% |
| CYP1A2 inhibition | - | 0.7535 | 75.35% |
| CYP2C8 inhibition | - | 0.6430 | 64.30% |
| CYP inhibitory promiscuity | + | 0.5497 | 54.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5698 | 56.98% |
| Eye corrosion | - | 0.9430 | 94.30% |
| Eye irritation | - | 0.9724 | 97.24% |
| Skin irritation | - | 0.7015 | 70.15% |
| Skin corrosion | - | 0.7574 | 75.74% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7721 | 77.21% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5096 | 50.96% |
| skin sensitisation | - | 0.6831 | 68.31% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8646 | 86.46% |
| Acute Oral Toxicity (c) | III | 0.6843 | 68.43% |
| Estrogen receptor binding | + | 0.7859 | 78.59% |
| Androgen receptor binding | + | 0.5962 | 59.62% |
| Thyroid receptor binding | + | 0.7664 | 76.64% |
| Glucocorticoid receptor binding | + | 0.8447 | 84.47% |
| Aromatase binding | + | 0.5577 | 55.77% |
| PPAR gamma | + | 0.6373 | 63.73% |
| Honey bee toxicity | - | 0.8134 | 81.34% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 98.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.78% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.55% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.72% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.70% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.34% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.12% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.10% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.20% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.68% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.44% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.96% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.71% | 91.03% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 83.08% | 88.81% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.46% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.82% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.09% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.95% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.41% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101889800 |
| LOTUS | LTS0020386 |
| wikiData | Q105287265 |