[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
| Internal ID | 772077b4-823c-4301-81c3-b5e8da96648c |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosylmonoacylglycerols |
| IUPAC Name | [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate |
| SMILES (Canonical) | CCC=CCC=CCC=CCC=CCCC(=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\CCC(=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/C25H40O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-17-19(27)18-33-25-24(31)23(30)22(29)20(16-26)34-25/h3-4,6-7,9-10,12-13,19-20,22-27,29-31H,2,5,8,11,14-18H2,1H3/b4-3-,7-6-,10-9-,13-12-/t19-,20-,22+,23+,24-,25-/m1/s1 |
| InChI Key | FZRVRSNKYMIYCR-XYHDRGOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O9 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/1229cf60-86a8-11ee-a23b-a30edb0e8f76.jpg "2D Structure of [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7147 | 71.47% |
| Caco-2 | - | 0.8607 | 86.07% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8555 | 85.55% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.7539 | 75.39% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8932 | 89.32% |
| P-glycoprotein inhibitior | - | 0.4664 | 46.64% |
| P-glycoprotein substrate | - | 0.8625 | 86.25% |
| CYP3A4 substrate | + | 0.5616 | 56.16% |
| 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 | - | 0.8020 | 80.20% |
| 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 | - | 0.9464 | 94.64% |
| Skin irritation | - | 0.7969 | 79.69% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7106 | 71.06% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| 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 | - | 0.8851 | 88.51% |
| Acute Oral Toxicity (c) | III | 0.5880 | 58.80% |
| Estrogen receptor binding | + | 0.7831 | 78.31% |
| Androgen receptor binding | - | 0.7585 | 75.85% |
| Thyroid receptor binding | - | 0.5777 | 57.77% |
| Glucocorticoid receptor binding | - | 0.4758 | 47.58% |
| Aromatase binding | + | 0.5467 | 54.67% |
| PPAR gamma | + | 0.6417 | 64.17% |
| Honey bee toxicity | - | 0.8314 | 83.14% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.19% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.03% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.91% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.08% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.54% | 96.61% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.98% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.61% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.57% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.39% | 86.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.21% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
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 | 10552881 |
| LOTUS | LTS0160025 |
| wikiData | Q105005143 |