4-Methylidene-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid
| Internal ID | 28e855bc-b8ef-498a-be51-584d0130fe41 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 4-methylidene-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid |
| SMILES (Canonical) | CC(CCCCCCCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | CC(CCCCCCCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI=1S/C27H46O10/c1-17(35-27-24(31)23(30)22(29)20(16-28)37-27)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(25(32)33)18(2)26(34)36-19/h17,19-24,27-31H,2-16H2,1H3,(H,32,33) |
| InChI Key | BQMKIYAUBIGCRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O10 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.30909766 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 4-Methylidene-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c36d5400-8607-11ee-acfb-65fa022219ee.jpg "2D Structure of 4-Methylidene-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5408 | 54.08% |
| Caco-2 | - | 0.8246 | 82.46% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8751 | 87.51% |
| OATP2B1 inhibitior | - | 0.5717 | 57.17% |
| OATP1B1 inhibitior | + | 0.8842 | 88.42% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9084 | 90.84% |
| P-glycoprotein inhibitior | + | 0.5818 | 58.18% |
| P-glycoprotein substrate | - | 0.8230 | 82.30% |
| CYP3A4 substrate | + | 0.6201 | 62.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8975 | 89.75% |
| CYP3A4 inhibition | - | 0.8751 | 87.51% |
| CYP2C9 inhibition | - | 0.8584 | 85.84% |
| CYP2C19 inhibition | - | 0.8473 | 84.73% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.7814 | 78.14% |
| CYP2C8 inhibition | - | 0.8738 | 87.38% |
| CYP inhibitory promiscuity | - | 0.9187 | 91.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7388 | 73.88% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.8698 | 86.98% |
| Skin irritation | - | 0.6646 | 66.46% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4664 | 46.64% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7657 | 76.57% |
| skin sensitisation | - | 0.8918 | 89.18% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6368 | 63.68% |
| Acute Oral Toxicity (c) | III | 0.5907 | 59.07% |
| Estrogen receptor binding | + | 0.7200 | 72.00% |
| Androgen receptor binding | + | 0.5718 | 57.18% |
| Thyroid receptor binding | - | 0.6274 | 62.74% |
| Glucocorticoid receptor binding | - | 0.5380 | 53.80% |
| Aromatase binding | - | 0.5105 | 51.05% |
| PPAR gamma | + | 0.5597 | 55.97% |
| Honey bee toxicity | - | 0.8416 | 84.16% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6695 | 66.95% |
| Fish aquatic toxicity | + | 0.9713 | 97.13% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.07% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.84% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.06% | 94.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.61% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.14% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.46% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.71% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.05% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.23% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.16% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.66% | 94.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.61% | 97.79% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.40% | 97.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.93% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.65% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162946182 |
| LOTUS | LTS0242409 |
| wikiData | Q104944439 |