(2E,5R,6S,7R,9R,10E,12E,15S,16Z,18E)-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15,17-hexamethyl-19-[(2R,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
| Internal ID | b3cdc785-f6ea-4444-a599-c29b048e74bd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (2E,5R,6S,7R,9R,10E,12E,15S,16Z,18E)-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15,17-hexamethyl-19-[(2R,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O7/c1-20(15-22(3)11-13-28-24(5)12-14-30(36)39-28)9-8-10-21(2)17-27(19-33)32(38)26(7)31(37)25(6)16-23(4)18-29(34)35/h8,10-15,17-18,20,24-28,31,33,37H,9,16,19H2,1-7H3,(H,34,35)/b10-8+,13-11+,21-17+,22-15-,23-18+/t20-,24+,25+,26+,27+,28+,31-/m0/s1 |
| InChI Key | OOQHBJFDAPXZJM-VYUQJBHZSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C32H46O7 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.37 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (2E,5R,6S,7R,9R,10E,12E,15S,16Z,18E)-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15,17-hexamethyl-19-[(2R,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7d317590-85bd-11ee-aa95-611feaed0fcf.jpg "2D Structure of (2E,5R,6S,7R,9R,10E,12E,15S,16Z,18E)-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15,17-hexamethyl-19-[(2R,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8053 | 80.53% |
| Caco-2 | - | 0.8023 | 80.23% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7957 | 79.57% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8221 | 82.21% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9809 | 98.09% |
| P-glycoprotein inhibitior | + | 0.7540 | 75.40% |
| P-glycoprotein substrate | + | 0.5555 | 55.55% |
| CYP3A4 substrate | + | 0.6623 | 66.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9055 | 90.55% |
| CYP3A4 inhibition | - | 0.7396 | 73.96% |
| CYP2C9 inhibition | - | 0.7572 | 75.72% |
| CYP2C19 inhibition | - | 0.7620 | 76.20% |
| CYP2D6 inhibition | - | 0.9054 | 90.54% |
| CYP1A2 inhibition | - | 0.7926 | 79.26% |
| CYP2C8 inhibition | + | 0.5086 | 50.86% |
| CYP inhibitory promiscuity | - | 0.8763 | 87.63% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8541 | 85.41% |
| Carcinogenicity (trinary) | Non-required | 0.6238 | 62.38% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9321 | 93.21% |
| Skin irritation | - | 0.7081 | 70.81% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7887 | 78.87% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8184 | 81.84% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8335 | 83.35% |
| Acute Oral Toxicity (c) | III | 0.5334 | 53.34% |
| Estrogen receptor binding | + | 0.7532 | 75.32% |
| Androgen receptor binding | + | 0.6438 | 64.38% |
| Thyroid receptor binding | + | 0.5514 | 55.14% |
| Glucocorticoid receptor binding | + | 0.7263 | 72.63% |
| Aromatase binding | + | 0.5801 | 58.01% |
| PPAR gamma | + | 0.6747 | 67.47% |
| Honey bee toxicity | - | 0.8102 | 81.02% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7427 | 74.27% |
| Fish aquatic toxicity | + | 0.8725 | 87.25% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.89% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.03% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.84% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.99% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.88% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.54% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.41% | 91.19% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.74% | 89.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.34% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.68% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.39% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 133562699 |
| LOTUS | LTS0189319 |
| wikiData | Q105195548 |