Plakinamine O
| Internal ID | c3cee87a-8695-43ea-9928-11ff1d01bc26 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,4R,5R,9R,10R,13R,14R,17R)-3-amino-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-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50N2O2/c1-18(2)21-13-16-33-28(21)17-19(3)23-9-10-24-22-7-8-26-29(35-20(4)34)27(32)12-15-31(26,6)25(22)11-14-30(23,24)5/h7,19,23-29,33H,8-17,32H2,1-6H3/t19-,23-,24+,25+,26+,27-,28?,29-,30-,31-/m1/s1 |
| InChI Key | XBCZYRXTEDCLCS-AYWVUROSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H50N2O2 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.38722884 g/mol |
| Topological Polar Surface Area (TPSA) | 64.40 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.6388 | 63.88% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4584 | 45.84% |
| OATP2B1 inhibitior | - | 0.7126 | 71.26% |
| OATP1B1 inhibitior | + | 0.8780 | 87.80% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8880 | 88.80% |
| P-glycoprotein inhibitior | + | 0.6927 | 69.27% |
| P-glycoprotein substrate | + | 0.5432 | 54.32% |
| CYP3A4 substrate | + | 0.6683 | 66.83% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.7597 | 75.97% |
| CYP3A4 inhibition | - | 0.8153 | 81.53% |
| CYP2C9 inhibition | - | 0.6411 | 64.11% |
| CYP2C19 inhibition | - | 0.6218 | 62.18% |
| CYP2D6 inhibition | - | 0.6900 | 69.00% |
| CYP1A2 inhibition | - | 0.7652 | 76.52% |
| CYP2C8 inhibition | - | 0.5596 | 55.96% |
| CYP inhibitory promiscuity | + | 0.7393 | 73.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4919 | 49.19% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9599 | 95.99% |
| Skin irritation | - | 0.6875 | 68.75% |
| Skin corrosion | - | 0.8978 | 89.78% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8484 | 84.84% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6105 | 61.05% |
| skin sensitisation | - | 0.7904 | 79.04% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7931 | 79.31% |
| Acute Oral Toxicity (c) | III | 0.6240 | 62.40% |
| Estrogen receptor binding | + | 0.7004 | 70.04% |
| Androgen receptor binding | + | 0.5807 | 58.07% |
| Thyroid receptor binding | + | 0.6529 | 65.29% |
| Glucocorticoid receptor binding | + | 0.7908 | 79.08% |
| Aromatase binding | + | 0.6132 | 61.32% |
| PPAR gamma | + | 0.6169 | 61.69% |
| Honey bee toxicity | - | 0.7805 | 78.05% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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 | 99.24% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.82% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.41% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.69% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.17% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.43% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.02% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 85.89% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.84% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.27% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.02% | 89.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.99% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.08% | 92.88% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.03% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.43% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.39% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.19% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.93% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.49% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.97% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.93% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.59% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101889801 |
| LOTUS | LTS0039929 |
| wikiData | Q105324321 |