methyl 7-(1,2-dihydroxyhexyl)-9-(2-hexyl-5-oxo-2H-furan-4-yl)-3-hydroxy-1-oxo-2-oxaspiro[4.4]nonane-9-carboxylate
| Internal ID | 2a88f5c4-00bc-40a7-ba0e-b708fd528058 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl 7-(1,2-dihydroxyhexyl)-9-(2-hexyl-5-oxo-2H-furan-4-yl)-3-hydroxy-1-oxo-2-oxaspiro[4.4]nonane-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O9/c1-4-6-8-9-10-17-12-18(22(30)34-17)26(24(32)33-3)14-16(21(29)19(27)11-7-5-2)13-25(26)15-20(28)35-23(25)31/h12,16-17,19-21,27-29H,4-11,13-15H2,1-3H3 |
| InChI Key | RHJWYXRFXNIOBN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O9 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of methyl 7-(1,2-dihydroxyhexyl)-9-(2-hexyl-5-oxo-2H-furan-4-yl)-3-hydroxy-1-oxo-2-oxaspiro[4.4]nonane-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cb761150-817f-11ee-b52e-37823d694b42.jpg "2D Structure of methyl 7-(1,2-dihydroxyhexyl)-9-(2-hexyl-5-oxo-2H-furan-4-yl)-3-hydroxy-1-oxo-2-oxaspiro[4.4]nonane-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9547 | 95.47% |
| Caco-2 | - | 0.6327 | 63.27% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7013 | 70.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.8904 | 89.04% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7796 | 77.96% |
| P-glycoprotein inhibitior | + | 0.6316 | 63.16% |
| P-glycoprotein substrate | + | 0.6938 | 69.38% |
| CYP3A4 substrate | + | 0.7014 | 70.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8730 | 87.30% |
| CYP3A4 inhibition | + | 0.5372 | 53.72% |
| CYP2C9 inhibition | - | 0.6578 | 65.78% |
| CYP2C19 inhibition | - | 0.6275 | 62.75% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.7001 | 70.01% |
| CYP2C8 inhibition | - | 0.5918 | 59.18% |
| CYP inhibitory promiscuity | - | 0.9468 | 94.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5088 | 50.88% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | - | 0.5382 | 53.82% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4389 | 43.89% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5516 | 55.16% |
| skin sensitisation | - | 0.8778 | 87.78% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4563 | 45.63% |
| Acute Oral Toxicity (c) | II | 0.5525 | 55.25% |
| Estrogen receptor binding | + | 0.6626 | 66.26% |
| Androgen receptor binding | + | 0.6420 | 64.20% |
| Thyroid receptor binding | - | 0.5540 | 55.40% |
| Glucocorticoid receptor binding | + | 0.6984 | 69.84% |
| Aromatase binding | + | 0.5696 | 56.96% |
| PPAR gamma | - | 0.5181 | 51.81% |
| Honey bee toxicity | - | 0.8252 | 82.52% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6125 | 61.25% |
| Fish aquatic toxicity | + | 0.9716 | 97.16% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.47% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.85% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.17% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.07% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.35% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.49% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.08% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.36% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.06% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.42% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.31% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.05% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.93% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.81% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.17% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.91% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.32% | 94.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.08% | 98.59% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.88% | 91.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.57% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.40% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.00% | 98.75% |
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 | 162814056 |
| LOTUS | LTS0053042 |
| wikiData | Q104196594 |