4-[2-Hydroxy-5-methyl-7-(3-methyl-12-oxo-1-oxacyclododeca-4,6,10-trien-2-yl)-4-oxooct-6-enyl]piperidine-2,6-dione
| Internal ID | 4f3c88d9-4be7-496f-96f7-f81ea3112746 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4-[2-hydroxy-5-methyl-7-(3-methyl-12-oxo-1-oxacyclododeca-4,6,10-trien-2-yl)-4-oxooct-6-enyl]piperidine-2,6-dione |
| SMILES (Canonical) | CC1C=CC=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C |
| SMILES (Isomeric) | CC1C=CC=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C |
| InChI | InChI=1S/C26H35NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(17)19(3)12-18(2)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,8-12,17-18,20-21,26,28H,5,7,13-16H2,1-3H3,(H,27,30,31) |
| InChI Key | OYOKHBHOTQDIPM-UHFFFAOYSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C26H35NO6 |
| Molecular Weight | 457.60 g/mol |
| Exact Mass | 457.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| 134869-15-1 |
![2D Structure of 4-[2-Hydroxy-5-methyl-7-(3-methyl-12-oxo-1-oxacyclododeca-4,6,10-trien-2-yl)-4-oxooct-6-enyl]piperidine-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/83f66ad0-8654-11ee-8e1d-03822d4c09c2.jpg "2D Structure of 4-[2-Hydroxy-5-methyl-7-(3-methyl-12-oxo-1-oxacyclododeca-4,6,10-trien-2-yl)-4-oxooct-6-enyl]piperidine-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9298 | 92.98% |
| Caco-2 | - | 0.7479 | 74.79% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6464 | 64.64% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.8226 | 82.26% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.7065 | 70.65% |
| P-glycoprotein inhibitior | + | 0.7690 | 76.90% |
| P-glycoprotein substrate | + | 0.6345 | 63.45% |
| CYP3A4 substrate | + | 0.6244 | 62.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8982 | 89.82% |
| CYP3A4 inhibition | - | 0.7649 | 76.49% |
| CYP2C9 inhibition | - | 0.9162 | 91.62% |
| CYP2C19 inhibition | - | 0.9057 | 90.57% |
| CYP2D6 inhibition | - | 0.9387 | 93.87% |
| CYP1A2 inhibition | - | 0.9098 | 90.98% |
| CYP2C8 inhibition | - | 0.6221 | 62.21% |
| CYP inhibitory promiscuity | - | 0.9456 | 94.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9553 | 95.53% |
| Carcinogenicity (trinary) | Non-required | 0.5597 | 55.97% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9552 | 95.52% |
| Skin irritation | - | 0.7153 | 71.53% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.5991 | 59.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8322 | 83.22% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5155 | 51.55% |
| skin sensitisation | - | 0.8736 | 87.36% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5386 | 53.86% |
| Acute Oral Toxicity (c) | III | 0.5215 | 52.15% |
| Estrogen receptor binding | + | 0.7352 | 73.52% |
| Androgen receptor binding | + | 0.5468 | 54.68% |
| Thyroid receptor binding | - | 0.5349 | 53.49% |
| Glucocorticoid receptor binding | + | 0.7402 | 74.02% |
| Aromatase binding | - | 0.5066 | 50.66% |
| PPAR gamma | + | 0.6579 | 65.79% |
| Honey bee toxicity | - | 0.7682 | 76.82% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6014 | 60.14% |
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 | 97.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.99% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.94% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.20% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.00% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.48% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.55% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.41% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.78% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.73% | 88.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.81% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.92% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.57% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.02% | 85.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.76% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.51% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.29% | 86.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.11% | 83.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.79% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.36% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 131825 |
| LOTUS | LTS0009044 |
| wikiData | Q105203450 |