[(2S)-1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
| Internal ID | fac40892-43f5-473f-ba88-201b7814ce42 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols > 1,2-diacyl-3-O-beta-D-galactosyl-sn-glycerols |
| IUPAC Name | [(2S)-1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29,31,38-39,42-46,49-51H,3-4,9-10,15-16,21-22,27-28,30,32-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t38-,39-,42+,43+,44-,45-/m1/s1 |
| InChI Key | UORRAKMCELTARB-SQKRHONHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C45H68O10 |
| Molecular Weight | 769.00 g/mol |
| Exact Mass | 768.48124836 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 7.76 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
![2D Structure of [(2S)-1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/a59fe3d0-86b4-11ee-9741-0db33b4285b9.jpg "2D Structure of [(2S)-1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8101 | 81.01% |
| Caco-2 | - | 0.8562 | 85.62% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.9009 | 90.09% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.7148 | 71.48% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9864 | 98.64% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | - | 0.7351 | 73.51% |
| CYP3A4 substrate | + | 0.6242 | 62.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8842 | 88.42% |
| CYP3A4 inhibition | - | 0.8445 | 84.45% |
| CYP2C9 inhibition | - | 0.9017 | 90.17% |
| CYP2C19 inhibition | - | 0.7957 | 79.57% |
| CYP2D6 inhibition | - | 0.9029 | 90.29% |
| CYP1A2 inhibition | - | 0.8928 | 89.28% |
| CYP2C8 inhibition | - | 0.5840 | 58.40% |
| CYP inhibitory promiscuity | - | 0.9532 | 95.32% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7727 | 77.27% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9046 | 90.46% |
| Skin irritation | - | 0.8335 | 83.35% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7666 | 76.66% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7449 | 74.49% |
| skin sensitisation | - | 0.9097 | 90.97% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7521 | 75.21% |
| Acute Oral Toxicity (c) | III | 0.6501 | 65.01% |
| Estrogen receptor binding | + | 0.8145 | 81.45% |
| Androgen receptor binding | - | 0.6834 | 68.34% |
| Thyroid receptor binding | - | 0.5250 | 52.50% |
| Glucocorticoid receptor binding | - | 0.5061 | 50.61% |
| Aromatase binding | - | 0.5528 | 55.28% |
| PPAR gamma | + | 0.6897 | 68.97% |
| Honey bee toxicity | - | 0.8244 | 82.44% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7667 | 76.67% |
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 | 98.21% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.53% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.24% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.45% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.58% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.56% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.13% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.53% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.32% | 96.47% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.09% | 92.32% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.26% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.77% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.89% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.66% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.17% | 93.56% |
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 | 44593525 |
| LOTUS | LTS0167026 |
| wikiData | Q105276545 |