13-N-demethylteleocidin A1
| Internal ID | 22521e34-9553-4e49-84eb-da69d71b9561 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H37N3O2/c1-7-26(6,12-8-9-16(2)3)20-10-11-21-22-18(14-27-24(20)22)13-19(15-30)28-25(31)23(29-21)17(4)5/h7,9-11,14,17,19,23,27,29-30H,1,8,12-13,15H2,2-6H3,(H,28,31)/t19-,23-,26-/m0/s1 |
| InChI Key | KWVWOXJGHDYSDZ-CZZAQMAHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H37N3O2 |
| Molecular Weight | 423.60 g/mol |
| Exact Mass | 423.28857743 g/mol |
| Topological Polar Surface Area (TPSA) | 77.20 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | - | 0.6432 | 64.32% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4253 | 42.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.7845 | 78.45% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9579 | 95.79% |
| P-glycoprotein inhibitior | + | 0.6772 | 67.72% |
| P-glycoprotein substrate | + | 0.6667 | 66.67% |
| CYP3A4 substrate | + | 0.6287 | 62.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8004 | 80.04% |
| CYP3A4 inhibition | - | 0.5325 | 53.25% |
| CYP2C9 inhibition | - | 0.6031 | 60.31% |
| CYP2C19 inhibition | - | 0.6244 | 62.44% |
| CYP2D6 inhibition | - | 0.8386 | 83.86% |
| CYP1A2 inhibition | - | 0.6672 | 66.72% |
| CYP2C8 inhibition | - | 0.5673 | 56.73% |
| CYP inhibitory promiscuity | + | 0.6245 | 62.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6306 | 63.06% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9819 | 98.19% |
| Skin irritation | - | 0.7559 | 75.59% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | + | 0.5236 | 52.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8043 | 80.43% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6103 | 61.03% |
| skin sensitisation | - | 0.8210 | 82.10% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8146 | 81.46% |
| Acute Oral Toxicity (c) | III | 0.5841 | 58.41% |
| Estrogen receptor binding | + | 0.6660 | 66.60% |
| Androgen receptor binding | + | 0.6336 | 63.36% |
| Thyroid receptor binding | + | 0.6879 | 68.79% |
| Glucocorticoid receptor binding | + | 0.6114 | 61.14% |
| Aromatase binding | + | 0.5598 | 55.98% |
| PPAR gamma | + | 0.7388 | 73.88% |
| Honey bee toxicity | - | 0.6646 | 66.46% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9351 | 93.51% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.65% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 98.29% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.42% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.61% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.09% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.75% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.84% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.29% | 94.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.23% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.08% | 90.08% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 89.05% | 81.58% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.82% | 91.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.45% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.19% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.93% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.67% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.39% | 94.73% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 85.44% | 80.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.57% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.48% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.14% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.03% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.95% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.67% | 88.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.11% | 96.90% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.19% | 83.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.84% | 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 | 156582230 |
| LOTUS | LTS0123406 |
| wikiData | Q105147175 |