[(2S,3S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[1-hydroxy-2-[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxyethyl]oxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
| Internal ID | 71a99d54-9c79-4703-baea-84cdebd87688 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2S,3S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[1-hydroxy-2-[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxyethyl]oxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate |
| SMILES (Canonical) | CCCCCC=CC=CC(CC=CC=CC(=O)OC1C(C(OC(C1OC2C(C(C(O2)C(COC(=O)C=CC=CCCC(CC)O)O)O)O)CO)C3=C(C=C(C=C3O)O)CO)O)O |
| SMILES (Isomeric) | CCCCC/C=C/C=C/C(C/C=C/C=C/C(=O)OC1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O2)C(COC(=O)/C=C/C=C\CCC(CC)O)O)O)O)CO)C3=C(C=C(C=C3O)O)CO)O)O |
| InChI | InChI=1S/C45H64O17/c1-3-5-6-7-8-9-14-19-30(49)20-15-12-17-22-36(54)60-44-40(57)43(37-28(25-46)23-31(50)24-32(37)51)59-34(26-47)42(44)62-45-39(56)38(55)41(61-45)33(52)27-58-35(53)21-16-11-10-13-18-29(48)4-2/h8-12,14-17,19,21-24,29-30,33-34,38-52,55-57H,3-7,13,18,20,25-27H2,1-2H3/b9-8+,11-10-,15-12+,19-14+,21-16+,22-17+/t29?,30?,33?,34-,38-,39-,40+,41+,42-,43+,44?,45+/m1/s1 |
| InChI Key | AITGLGGTCUZVAC-ZDZIMZJQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C45H64O17 |
| Molecular Weight | 877.00 g/mol |
| Exact Mass | 876.41435057 g/mol |
| Topological Polar Surface Area (TPSA) | 283.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[1-hydroxy-2-[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxyethyl]oxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/b4110600-820f-11ee-883d-1b2c20ab8b27.jpg "2D Structure of [(2S,3S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[1-hydroxy-2-[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxyethyl]oxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7644 | 76.44% |
| Caco-2 | - | 0.8747 | 87.47% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8264 | 82.64% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8133 | 81.33% |
| OATP1B3 inhibitior | + | 0.9234 | 92.34% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9815 | 98.15% |
| P-glycoprotein inhibitior | + | 0.7060 | 70.60% |
| P-glycoprotein substrate | + | 0.6931 | 69.31% |
| CYP3A4 substrate | + | 0.7281 | 72.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | + | 0.6110 | 61.10% |
| CYP2C9 inhibition | - | 0.7969 | 79.69% |
| CYP2C19 inhibition | - | 0.8034 | 80.34% |
| CYP2D6 inhibition | - | 0.9077 | 90.77% |
| CYP1A2 inhibition | - | 0.7181 | 71.81% |
| CYP2C8 inhibition | + | 0.8006 | 80.06% |
| CYP inhibitory promiscuity | - | 0.7288 | 72.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6658 | 66.58% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.7454 | 74.54% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8045 | 80.45% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8728 | 87.28% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8689 | 86.89% |
| Acute Oral Toxicity (c) | III | 0.5148 | 51.48% |
| Estrogen receptor binding | + | 0.7910 | 79.10% |
| Androgen receptor binding | + | 0.6890 | 68.90% |
| Thyroid receptor binding | - | 0.4949 | 49.49% |
| Glucocorticoid receptor binding | + | 0.5418 | 54.18% |
| Aromatase binding | - | 0.5172 | 51.72% |
| PPAR gamma | + | 0.7027 | 70.27% |
| Honey bee toxicity | - | 0.6663 | 66.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5047 | 50.47% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 99.75% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.94% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.56% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.70% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.13% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.26% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.40% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.10% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.95% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.15% | 96.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 87.32% | 97.53% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.77% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.76% | 97.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.26% | 93.18% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.87% | 92.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.76% | 91.81% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.02% | 97.36% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.17% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.86% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.86% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.22% | 97.25% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.11% | 92.32% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.68% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.12% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.27% | 94.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.17% | 91.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.03% | 96.95% |
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 | 139585947 |
| LOTUS | LTS0146509 |
| wikiData | Q77495444 |