Trienomycin B
| Internal ID | be8e36c0-76bc-4d0c-8810-1f3aab951f86 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | [(8E,10E,16Z)-15,22-dihydroxy-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] 2-(3-methylbutanoylamino)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H48N2O7/c1-22(2)17-31(38)35-25(5)34(41)43-30-16-11-9-7-8-10-15-29(42-6)21-32(39)36-27-18-26(19-28(37)20-27)14-12-13-23(3)33(40)24(30)4/h7-11,13,15,18-20,22,24-25,29-30,33,37,40H,12,14,16-17,21H2,1-6H3,(H,35,38)(H,36,39)/b8-7+,11-9+,15-10?,23-13- |
| InChI Key | JPHBJDDGVQSIGJ-ABNCGODKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H48N2O7 |
| Molecular Weight | 596.80 g/mol |
| Exact Mass | 596.34615187 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8903 | 89.03% |
| Caco-2 | - | 0.8007 | 80.07% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6042 | 60.42% |
| OATP2B1 inhibitior | - | 0.5631 | 56.31% |
| OATP1B1 inhibitior | + | 0.8291 | 82.91% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9085 | 90.85% |
| P-glycoprotein inhibitior | + | 0.8283 | 82.83% |
| P-glycoprotein substrate | + | 0.7677 | 76.77% |
| CYP3A4 substrate | + | 0.7227 | 72.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8513 | 85.13% |
| CYP3A4 inhibition | - | 0.6999 | 69.99% |
| CYP2C9 inhibition | - | 0.7341 | 73.41% |
| CYP2C19 inhibition | - | 0.7114 | 71.14% |
| CYP2D6 inhibition | - | 0.9145 | 91.45% |
| CYP1A2 inhibition | - | 0.8244 | 82.44% |
| CYP2C8 inhibition | + | 0.6969 | 69.69% |
| CYP inhibitory promiscuity | - | 0.7763 | 77.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Non-required | 0.6166 | 61.66% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9420 | 94.20% |
| Skin irritation | - | 0.7892 | 78.92% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7746 | 77.46% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6549 | 65.49% |
| skin sensitisation | - | 0.8745 | 87.45% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7596 | 75.96% |
| Acute Oral Toxicity (c) | III | 0.6215 | 62.15% |
| Estrogen receptor binding | + | 0.7303 | 73.03% |
| Androgen receptor binding | + | 0.7652 | 76.52% |
| Thyroid receptor binding | + | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | + | 0.7597 | 75.97% |
| Aromatase binding | - | 0.4889 | 48.89% |
| PPAR gamma | + | 0.7418 | 74.18% |
| Honey bee toxicity | - | 0.6877 | 68.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8344 | 83.44% |
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 | 99.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.35% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.03% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.93% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.48% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.47% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.02% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.45% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.63% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.23% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.63% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.46% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.01% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.39% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.09% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.18% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.14% | 90.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.54% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.10% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.28% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.24% | 90.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.91% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.77% | 94.75% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.67% | 85.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.20% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.16% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587748 |
| LOTUS | LTS0103640 |
| wikiData | Q77573176 |