(4,6-Dimethyl-3,7-dioxononan-5-yl) 3-hydroxy-2,4-dimethyl-5-oxo-6-(3,5,6-trimethyl-4-oxopyran-2-yl)heptanoate
| Internal ID | b7660942-2f61-4ec8-8470-f242771f1da4 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (4,6-dimethyl-3,7-dioxononan-5-yl) 3-hydroxy-2,4-dimethyl-5-oxo-6-(3,5,6-trimethyl-4-oxopyran-2-yl)heptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O8/c1-11-21(29)14(4)26(15(5)22(30)12-2)36-28(34)19(9)25(33)16(6)24(32)18(8)27-17(7)23(31)13(3)20(10)35-27/h14-16,18-19,25-26,33H,11-12H2,1-10H3 |
| InChI Key | ZPGQAJZQPJJPGZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O8 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9701 | 97.01% |
| Caco-2 | - | 0.6325 | 63.25% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8344 | 83.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5490 | 54.90% |
| P-glycoprotein inhibitior | + | 0.7292 | 72.92% |
| P-glycoprotein substrate | - | 0.8287 | 82.87% |
| CYP3A4 substrate | + | 0.5167 | 51.67% |
| CYP2C9 substrate | + | 0.8148 | 81.48% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | - | 0.9276 | 92.76% |
| CYP2C9 inhibition | - | 0.8944 | 89.44% |
| CYP2C19 inhibition | - | 0.7733 | 77.33% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.8318 | 83.18% |
| CYP2C8 inhibition | - | 0.6495 | 64.95% |
| CYP inhibitory promiscuity | - | 0.8997 | 89.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.7450 | 74.50% |
| Eye corrosion | - | 0.9525 | 95.25% |
| Eye irritation | - | 0.8909 | 89.09% |
| Skin irritation | - | 0.7451 | 74.51% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5709 | 57.09% |
| Micronuclear | - | 0.6423 | 64.23% |
| Hepatotoxicity | + | 0.6230 | 62.30% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6526 | 65.26% |
| Acute Oral Toxicity (c) | III | 0.5505 | 55.05% |
| Estrogen receptor binding | + | 0.7209 | 72.09% |
| Androgen receptor binding | + | 0.6294 | 62.94% |
| Thyroid receptor binding | - | 0.5062 | 50.62% |
| Glucocorticoid receptor binding | + | 0.6389 | 63.89% |
| Aromatase binding | + | 0.5240 | 52.40% |
| PPAR gamma | + | 0.5694 | 56.94% |
| Honey bee toxicity | - | 0.8957 | 89.57% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9243 | 92.43% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.29% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.54% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.23% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.00% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.66% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.28% | 93.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.61% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.44% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.74% | 95.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.41% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73835630 |
| LOTUS | LTS0103718 |
| wikiData | Q105380892 |