14-O-Methylteleocidin A-1
| Internal ID | 6180cb2f-7733-410d-b7a7-71816167f4ab |
| 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-(methoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one |
| SMILES (Canonical) | CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)C(C)(CCC=C(C)C)C=C)COC |
| SMILES (Isomeric) | CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C(C=CC(=C23)N1C)[C@](C)(CCC=C(C)C)C=C)COC |
| InChI | InChI=1S/C28H41N3O2/c1-9-28(6,14-10-11-18(2)3)22-12-13-23-24-20(16-29-25(22)24)15-21(17-33-8)30-27(32)26(19(4)5)31(23)7/h9,11-13,16,19,21,26,29H,1,10,14-15,17H2,2-8H3,(H,30,32)/t21-,26-,28-/m0/s1 |
| InChI Key | XEIXQLUJVVEPSF-PTJQVGQKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H41N3O2 |
| Molecular Weight | 451.60 g/mol |
| Exact Mass | 451.31987756 g/mol |
| Topological Polar Surface Area (TPSA) | 57.40 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.5346 | 53.46% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4099 | 40.99% |
| OATP2B1 inhibitior | - | 0.7171 | 71.71% |
| OATP1B1 inhibitior | + | 0.8792 | 87.92% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9768 | 97.68% |
| P-glycoprotein inhibitior | + | 0.8564 | 85.64% |
| P-glycoprotein substrate | + | 0.6877 | 68.77% |
| CYP3A4 substrate | + | 0.6710 | 67.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7621 | 76.21% |
| CYP3A4 inhibition | + | 0.8055 | 80.55% |
| CYP2C9 inhibition | - | 0.6675 | 66.75% |
| CYP2C19 inhibition | - | 0.6693 | 66.93% |
| CYP2D6 inhibition | - | 0.7936 | 79.36% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.5690 | 56.90% |
| CYP inhibitory promiscuity | + | 0.5361 | 53.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6208 | 62.08% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9682 | 96.82% |
| Skin irritation | - | 0.7624 | 76.24% |
| Skin corrosion | - | 0.9035 | 90.35% |
| Ames mutagenesis | - | 0.5264 | 52.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9075 | 90.75% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8386 | 83.86% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8834 | 88.34% |
| Acute Oral Toxicity (c) | III | 0.5404 | 54.04% |
| Estrogen receptor binding | + | 0.6556 | 65.56% |
| Androgen receptor binding | + | 0.5889 | 58.89% |
| Thyroid receptor binding | + | 0.7089 | 70.89% |
| Glucocorticoid receptor binding | + | 0.6694 | 66.94% |
| Aromatase binding | + | 0.5220 | 52.20% |
| PPAR gamma | + | 0.6609 | 66.09% |
| Honey bee toxicity | - | 0.6342 | 63.42% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 | 98.46% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.31% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.23% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.78% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.71% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.52% | 91.11% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.88% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.33% | 91.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.07% | 97.79% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.52% | 93.03% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.74% | 92.68% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.55% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.25% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.17% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.16% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.23% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.92% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.99% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.48% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.39% | 98.59% |
| CHEMBL228 | P31645 | Serotonin transporter | 83.27% | 95.51% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.60% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.59% | 85.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.31% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.15% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.93% | 93.65% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.82% | 93.99% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.07% | 96.90% |
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 | 156582231 |
| LOTUS | LTS0091229 |
| wikiData | Q105326362 |