Cytotrienin B
| Internal ID | d6515787-2e3d-416c-bae3-9de5fd494cd2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | [(8E,10E,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] 1-(cyclohexanecarbonylamino)cyclopropane-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H50N2O8/c1-24-13-12-16-27-21-28(40)22-30(34(27)43)38-32(41)23-29(46-3)17-10-5-4-6-11-18-31(25(2)33(24)42)47-36(45)37(19-20-37)39-35(44)26-14-8-7-9-15-26/h4-6,10-11,13,17,21-22,25-26,29,31,33,40,42-43H,7-9,12,14-16,18-20,23H2,1-3H3,(H,38,41)(H,39,44)/b5-4+,11-6+,17-10?,24-13- |
| InChI Key | CIOCCJLAZWCCBX-FDMHITQUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H50N2O8 |
| Molecular Weight | 650.80 g/mol |
| Exact Mass | 650.35671656 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8168 | 81.68% |
| Caco-2 | - | 0.8427 | 84.27% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6716 | 67.16% |
| OATP2B1 inhibitior | + | 0.5768 | 57.68% |
| OATP1B1 inhibitior | + | 0.8256 | 82.56% |
| OATP1B3 inhibitior | + | 0.9210 | 92.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.9787 | 97.87% |
| P-glycoprotein inhibitior | + | 0.7726 | 77.26% |
| P-glycoprotein substrate | + | 0.7349 | 73.49% |
| CYP3A4 substrate | + | 0.7452 | 74.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8513 | 85.13% |
| CYP3A4 inhibition | - | 0.9170 | 91.70% |
| CYP2C9 inhibition | - | 0.7263 | 72.63% |
| CYP2C19 inhibition | - | 0.7307 | 73.07% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.7615 | 76.15% |
| CYP2C8 inhibition | + | 0.8050 | 80.50% |
| CYP inhibitory promiscuity | - | 0.8603 | 86.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.6155 | 61.55% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.7685 | 76.85% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7642 | 76.42% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5657 | 56.57% |
| skin sensitisation | - | 0.8609 | 86.09% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8302 | 83.02% |
| Acute Oral Toxicity (c) | III | 0.5403 | 54.03% |
| Estrogen receptor binding | + | 0.8261 | 82.61% |
| Androgen receptor binding | + | 0.8044 | 80.44% |
| Thyroid receptor binding | - | 0.4879 | 48.79% |
| Glucocorticoid receptor binding | + | 0.7904 | 79.04% |
| Aromatase binding | + | 0.5616 | 56.16% |
| PPAR gamma | + | 0.6895 | 68.95% |
| Honey bee toxicity | - | 0.7335 | 73.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9685 | 96.85% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.79% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.26% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.44% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.52% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.07% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.53% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.60% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.35% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.19% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.95% | 95.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.51% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.42% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.69% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.75% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.25% | 97.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.09% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.28% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.27% | 91.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.07% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.56% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.45% | 94.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.15% | 91.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.50% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.06% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.96% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.28% | 92.50% |
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 | 139584299 |
| LOTUS | LTS0191916 |
| wikiData | Q77310165 |