[5-[[2,5-Dimethyl-6-[3-methyl-5-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
| Internal ID | ee4d08f6-994a-4cd5-971a-b5a966fc1b14 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | [5-[[2,5-dimethyl-6-[3-methyl-5-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H37NO6/c1-16(7-10-22-13-17(2)14-26(30)33-22)8-11-24-18(3)15-23(20(5)32-24)27-25(29)12-9-19(4)31-21(6)28/h7-10,12,14,18-20,22-24H,11,13,15H2,1-6H3,(H,27,29) |
| InChI Key | CDYGVGCTHMNLJY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H37NO6 |
| Molecular Weight | 459.60 g/mol |
| Exact Mass | 459.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 90.90 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [5-[[2,5-Dimethyl-6-[3-methyl-5-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/80e94ef0-85d2-11ee-a193-efffadc66397.jpg "2D Structure of [5-[[2,5-Dimethyl-6-[3-methyl-5-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9483 | 94.83% |
| Caco-2 | - | 0.6437 | 64.37% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5043 | 50.43% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8492 | 84.92% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8234 | 82.34% |
| P-glycoprotein inhibitior | + | 0.7743 | 77.43% |
| P-glycoprotein substrate | + | 0.6023 | 60.23% |
| CYP3A4 substrate | + | 0.6731 | 67.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9002 | 90.02% |
| CYP3A4 inhibition | - | 0.6804 | 68.04% |
| CYP2C9 inhibition | - | 0.7666 | 76.66% |
| CYP2C19 inhibition | - | 0.6268 | 62.68% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.8614 | 86.14% |
| CYP2C8 inhibition | + | 0.5074 | 50.74% |
| CYP inhibitory promiscuity | + | 0.5374 | 53.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8147 | 81.47% |
| Carcinogenicity (trinary) | Non-required | 0.5332 | 53.32% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9653 | 96.53% |
| Skin irritation | - | 0.7442 | 74.42% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7970 | 79.70% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8645 | 86.45% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4666 | 46.66% |
| Acute Oral Toxicity (c) | III | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.6994 | 69.94% |
| Androgen receptor binding | + | 0.6181 | 61.81% |
| Thyroid receptor binding | + | 0.5536 | 55.36% |
| Glucocorticoid receptor binding | + | 0.6338 | 63.38% |
| Aromatase binding | + | 0.5795 | 57.95% |
| PPAR gamma | + | 0.6837 | 68.37% |
| Honey bee toxicity | - | 0.7032 | 70.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9182 | 91.82% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.36% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.84% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.21% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.83% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.40% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.27% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.15% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.14% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.68% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.06% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.18% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.39% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.60% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.13% | 94.80% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.51% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.14% | 97.14% |
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 | 124017148 |
| LOTUS | LTS0030299 |
| wikiData | Q103817641 |