(2E,5R,6S,7R,9S,10E,12E,15S,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
| Internal ID | c34e90bc-e39c-4c12-ace2-eff89b55da32 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (2E,5R,6S,7R,9S,10E,12E,15S,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid |
| SMILES (Canonical) | CC1C=CC(=O)OC1C=CC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C |
| SMILES (Isomeric) | C[C@@H]1C=CC(=O)O[C@@H]1/C=C/C(=C\[C@@H](C)C/C=C/C(=C/[C@H](C)C(=O)[C@H](C)[C@H]([C@H](C)C/C(=C/C(=O)O)/C)O)/C)/C |
| InChI | InChI=1S/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)/b11-9+,14-12+,21-17+,22-16-,23-19+/t20-,24+,25-,26+,27-,28+,32-/m0/s1 |
| InChI Key | QECBVZBMGUAZDL-NLTLKKBXSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C32H46O6 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of (2E,5R,6S,7R,9S,10E,12E,15S,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-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/ce8b0f60-83b2-11ee-bf41-bbca6d7102fc.jpg "2D Structure of (2E,5R,6S,7R,9S,10E,12E,15S,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-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 | + | 0.8301 | 83.01% |
| Caco-2 | - | 0.7614 | 76.14% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7608 | 76.08% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8121 | 81.21% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9857 | 98.57% |
| P-glycoprotein inhibitior | + | 0.7889 | 78.89% |
| P-glycoprotein substrate | + | 0.5202 | 52.02% |
| CYP3A4 substrate | + | 0.6574 | 65.74% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.9058 | 90.58% |
| CYP3A4 inhibition | - | 0.8245 | 82.45% |
| CYP2C9 inhibition | - | 0.7357 | 73.57% |
| CYP2C19 inhibition | - | 0.7622 | 76.22% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | - | 0.9110 | 91.10% |
| CYP2C8 inhibition | + | 0.4556 | 45.56% |
| CYP inhibitory promiscuity | - | 0.8610 | 86.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8356 | 83.56% |
| Carcinogenicity (trinary) | Non-required | 0.5148 | 51.48% |
| Eye corrosion | - | 0.9684 | 96.84% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | - | 0.5710 | 57.10% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7960 | 79.60% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5316 | 53.16% |
| skin sensitisation | - | 0.7263 | 72.63% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8444 | 84.44% |
| Acute Oral Toxicity (c) | II | 0.3925 | 39.25% |
| Estrogen receptor binding | + | 0.7114 | 71.14% |
| Androgen receptor binding | + | 0.6462 | 64.62% |
| Thyroid receptor binding | + | 0.5833 | 58.33% |
| Glucocorticoid receptor binding | + | 0.6951 | 69.51% |
| Aromatase binding | + | 0.5474 | 54.74% |
| PPAR gamma | + | 0.6963 | 69.63% |
| Honey bee toxicity | - | 0.8131 | 81.31% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6727 | 67.27% |
| Fish aquatic toxicity | + | 0.9365 | 93.65% |
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 | 95.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.56% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.83% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.84% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.17% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.12% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.04% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.72% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.61% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.59% | 89.34% |
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 | 133562711 |
| LOTUS | LTS0229178 |
| wikiData | Q104395779 |