[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
| Internal ID | bc2b257d-a264-4759-a07a-9dbf3d3a21cf |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosylmonoacylglycerols |
| IUPAC Name | [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate |
| SMILES (Canonical) | CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O |
| SMILES (Isomeric) | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O |
| InChI | InChI=1S/C27H44O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,12-13,21-22,24-29,31-33H,2,5,8,11,14-20H2,1H3/b4-3-,7-6-,10-9-,13-12-/t21-,22+,24-,25-,26+,27+/m0/s1 |
| InChI Key | OBLUCMMNMFITHB-YVKLJGNCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O9 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/2ad90d80-85f8-11ee-99c5-f76b0082a235.jpg "2D Structure of [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7147 | 71.47% |
| Caco-2 | - | 0.8537 | 85.37% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8555 | 85.55% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.7352 | 73.52% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8968 | 89.68% |
| P-glycoprotein inhibitior | - | 0.4388 | 43.88% |
| P-glycoprotein substrate | - | 0.8117 | 81.17% |
| CYP3A4 substrate | + | 0.5841 | 58.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8842 | 88.42% |
| CYP3A4 inhibition | - | 0.9263 | 92.63% |
| CYP2C9 inhibition | - | 0.9374 | 93.74% |
| CYP2C19 inhibition | - | 0.8268 | 82.68% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.9032 | 90.32% |
| CYP2C8 inhibition | - | 0.7366 | 73.66% |
| CYP inhibitory promiscuity | - | 0.9557 | 95.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7634 | 76.34% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9336 | 93.36% |
| Skin irritation | - | 0.7969 | 79.69% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6828 | 68.28% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7574 | 75.74% |
| skin sensitisation | - | 0.8900 | 89.00% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.9236 | 92.36% |
| Acute Oral Toxicity (c) | III | 0.5880 | 58.80% |
| Estrogen receptor binding | + | 0.8150 | 81.50% |
| Androgen receptor binding | - | 0.7667 | 76.67% |
| Thyroid receptor binding | - | 0.5852 | 58.52% |
| Glucocorticoid receptor binding | - | 0.5258 | 52.58% |
| Aromatase binding | + | 0.5754 | 57.54% |
| PPAR gamma | + | 0.5927 | 59.27% |
| Honey bee toxicity | - | 0.8518 | 85.18% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.4782 | 47.82% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.34% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.31% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.32% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.63% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.62% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.18% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.87% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.04% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.47% | 97.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.33% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.66% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163011392 |
| LOTUS | LTS0090777 |
| wikiData | Q105189059 |