4-[2-Hydroxy-7-(4-hydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl)-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
| Internal ID | af99b20d-e7cf-4250-9f6d-7240c1b82f16 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4-[2-hydroxy-7-(4-hydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl)-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H37NO7/c1-16(22(30)15-20(28)12-19-13-23(31)27-24(32)14-19)11-17(2)26-18(3)21(29)9-7-5-4-6-8-10-25(33)34-26/h5,7-8,10-11,16,18-21,26,28-29H,4,6,9,12-15H2,1-3H3,(H,27,31,32) |
| InChI Key | IVFXTQLBVDABOI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H37NO7 |
| Molecular Weight | 475.60 g/mol |
| Exact Mass | 475.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4-[2-Hydroxy-7-(4-hydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl)-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8ab1ec70-869b-11ee-b426-db36fe9b0f5c.jpg "2D Structure of 4-[2-Hydroxy-7-(4-hydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl)-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9321 | 93.21% |
| Caco-2 | - | 0.7984 | 79.84% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6729 | 67.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8355 | 83.55% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.6446 | 64.46% |
| P-glycoprotein inhibitior | + | 0.7122 | 71.22% |
| P-glycoprotein substrate | + | 0.6474 | 64.74% |
| CYP3A4 substrate | + | 0.6373 | 63.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8982 | 89.82% |
| CYP3A4 inhibition | - | 0.6692 | 66.92% |
| CYP2C9 inhibition | - | 0.9233 | 92.33% |
| CYP2C19 inhibition | - | 0.8918 | 89.18% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.8755 | 87.55% |
| CYP2C8 inhibition | - | 0.6551 | 65.51% |
| CYP inhibitory promiscuity | - | 0.9414 | 94.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9653 | 96.53% |
| Carcinogenicity (trinary) | Non-required | 0.5656 | 56.56% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9504 | 95.04% |
| Skin irritation | - | 0.7111 | 71.11% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4237 | 42.37% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8752 | 87.52% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6305 | 63.05% |
| Acute Oral Toxicity (c) | III | 0.5399 | 53.99% |
| Estrogen receptor binding | + | 0.7510 | 75.10% |
| Androgen receptor binding | + | 0.5340 | 53.40% |
| Thyroid receptor binding | - | 0.6119 | 61.19% |
| Glucocorticoid receptor binding | + | 0.7003 | 70.03% |
| Aromatase binding | + | 0.5433 | 54.33% |
| PPAR gamma | + | 0.5611 | 56.11% |
| Honey bee toxicity | - | 0.8163 | 81.63% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.3737 | 37.37% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.43% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.14% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.47% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.46% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.34% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.64% | 89.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.30% | 83.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.71% | 88.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.61% | 91.07% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.09% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.57% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.12% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.12% | 85.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.69% | 94.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.62% | 90.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.98% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.89% | 96.47% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.37% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.35% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.94% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.87% | 96.77% |
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 | 162991575 |
| LOTUS | LTS0267596 |
| wikiData | Q104169161 |