11-[3-[2,3-Dihydroxy-4-[5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid
| Internal ID | 9874893d-7cc4-4448-9b45-47e02f55a424 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 11-[3-[2,3-dihydroxy-4-[5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H78O23/c1-7-15-24(16-13-11-9-8-10-12-14-17-25(45)46)63-42-37(32(53)28(49)22(5)61-42)67-44(57)39(56)35(19(2)18-58-44)64-43-38(66-41-34(55)31(52)27(48)21(4)60-41)36(29(50)23(6)62-43)65-40-33(54)30(51)26(47)20(3)59-40/h19-24,26-43,47-57H,7-18H2,1-6H3,(H,45,46) |
| InChI Key | ZKXIUVREPAJEBX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H78O23 |
| Molecular Weight | 975.10 g/mol |
| Exact Mass | 974.49338873 g/mol |
| Topological Polar Surface Area (TPSA) | 352.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.79 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of 11-[3-[2,3-Dihydroxy-4-[5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/68877f10-805a-11ee-a136-81a0c36093bd.jpg "2D Structure of 11-[3-[2,3-Dihydroxy-4-[5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6789 | 67.89% |
| Caco-2 | - | 0.8730 | 87.30% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8570 | 85.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8964 | 89.64% |
| OATP1B3 inhibitior | + | 0.8637 | 86.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7505 | 75.05% |
| P-glycoprotein inhibitior | + | 0.7398 | 73.98% |
| P-glycoprotein substrate | + | 0.6246 | 62.46% |
| CYP3A4 substrate | + | 0.6805 | 68.05% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.7417 | 74.17% |
| CYP2C9 inhibition | - | 0.8781 | 87.81% |
| CYP2C19 inhibition | - | 0.8141 | 81.41% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.8894 | 88.94% |
| CYP2C8 inhibition | - | 0.5906 | 59.06% |
| CYP inhibitory promiscuity | - | 0.9465 | 94.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7010 | 70.10% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9056 | 90.56% |
| Skin irritation | - | 0.7924 | 79.24% |
| Skin corrosion | - | 0.9506 | 95.06% |
| Ames mutagenesis | - | 0.8054 | 80.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8051 | 80.51% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8959 | 89.59% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7812 | 78.12% |
| Acute Oral Toxicity (c) | III | 0.6191 | 61.91% |
| Estrogen receptor binding | + | 0.8014 | 80.14% |
| Androgen receptor binding | + | 0.5671 | 56.71% |
| Thyroid receptor binding | - | 0.5292 | 52.92% |
| Glucocorticoid receptor binding | + | 0.6472 | 64.72% |
| Aromatase binding | + | 0.6578 | 65.78% |
| PPAR gamma | + | 0.7299 | 72.99% |
| Honey bee toxicity | - | 0.7984 | 79.84% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8715 | 87.15% |
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 | 98.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.72% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.62% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.46% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.01% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.13% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.06% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.84% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.53% | 90.71% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.17% | 97.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.54% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.42% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.79% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.52% | 97.36% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.39% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.08% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.84% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.60% | 95.89% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.37% | 98.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.17% | 96.00% |
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 | 162820134 |
| LOTUS | LTS0052234 |
| wikiData | Q104202505 |