Tirandamycin D
| Internal ID | c65f0551-0399-40e9-8517-2f20af14c3bc |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1S,3R,4R,5S)-1,4,8-trimethyl-6-oxo-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H27NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,19-20,24H,10H2,1-5H3,(H,23,27)/b7-6+,11-8+,18-15+/t12-,14-,19-,20+,22+/m1/s1 |
| InChI Key | WORJTWSOUPGODS-KFBBACJUSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C22H27NO6 |
| Molecular Weight | 401.50 g/mol |
| Exact Mass | 401.18383758 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL1079496 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6727 | 67.27% |
| Caco-2 | + | 0.5316 | 53.16% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5268 | 52.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8896 | 88.96% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8842 | 88.42% |
| P-glycoprotein inhibitior | + | 0.6277 | 62.77% |
| P-glycoprotein substrate | - | 0.5253 | 52.53% |
| CYP3A4 substrate | + | 0.6337 | 63.37% |
| CYP2C9 substrate | - | 0.8034 | 80.34% |
| CYP2D6 substrate | - | 0.8989 | 89.89% |
| CYP3A4 inhibition | - | 0.9727 | 97.27% |
| CYP2C9 inhibition | - | 0.8992 | 89.92% |
| CYP2C19 inhibition | - | 0.9021 | 90.21% |
| CYP2D6 inhibition | - | 0.9520 | 95.20% |
| CYP1A2 inhibition | - | 0.9018 | 90.18% |
| CYP2C8 inhibition | - | 0.6300 | 63.00% |
| CYP inhibitory promiscuity | - | 0.8628 | 86.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4456 | 44.56% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9537 | 95.37% |
| Skin irritation | - | 0.7595 | 75.95% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7635 | 76.35% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.8481 | 84.81% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.9240 | 92.40% |
| Acute Oral Toxicity (c) | III | 0.4974 | 49.74% |
| Estrogen receptor binding | + | 0.8415 | 84.15% |
| Androgen receptor binding | + | 0.6948 | 69.48% |
| Thyroid receptor binding | + | 0.6530 | 65.30% |
| Glucocorticoid receptor binding | + | 0.6970 | 69.70% |
| Aromatase binding | + | 0.5758 | 57.58% |
| PPAR gamma | + | 0.6568 | 65.68% |
| Honey bee toxicity | - | 0.7997 | 79.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.7230 | 72.30% |
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 | 98.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.68% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.20% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.50% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.32% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.16% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.15% | 99.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.41% | 92.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.48% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.05% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.13% | 88.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.65% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.38% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.88% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.78% | 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 | 54728537 |
| LOTUS | LTS0073011 |
| wikiData | Q105309653 |