[(1E,3R,4R,6R,7Z,9Z,11E)-3,6-dihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
| Internal ID | ef130320-4fd3-4170-90bd-5fc04beb373d |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | [(1E,3R,4R,6R,7Z,9Z,11E)-3,6-dihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate |
| SMILES (Canonical) | CC=CC=CC=CC(CC(C(C)(C=CC1CC=CC(=O)O1)O)OP(=O)(O)O)O |
| SMILES (Isomeric) | C/C=C/C=C\C=C/[C@@H](C[C@H]([C@@](C)(/C=C/[C@H]1CC=CC(=O)O1)O)OP(=O)(O)O)O |
| InChI | InChI=1S/C19H27O8P/c1-3-4-5-6-7-9-15(20)14-17(27-28(23,24)25)19(2,22)13-12-16-10-8-11-18(21)26-16/h3-9,11-13,15-17,20,22H,10,14H2,1-2H3,(H2,23,24,25)/b4-3+,6-5-,9-7-,13-12+/t15-,16+,17+,19+/m0/s1 |
| InChI Key | MQLGXVOINDPKQT-BDLLLQCCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H27O8P |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.14435481 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| CHEMBL1159781 |
| AKOS040749126 |
| HY-111222 |
| CS-0034680 |
| T28307 |
![2D Structure of [(1E,3R,4R,6R,7Z,9Z,11E)-3,6-dihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/8a2f5160-85d6-11ee-b6f8-4dd566fb309d.jpg "2D Structure of [(1E,3R,4R,6R,7Z,9Z,11E)-3,6-dihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4938 | 49.38% |
| Caco-2 | - | 0.8130 | 81.30% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.7701 | 77.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8742 | 87.42% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6551 | 65.51% |
| P-glycoprotein inhibitior | - | 0.5727 | 57.27% |
| P-glycoprotein substrate | - | 0.5756 | 57.56% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.9143 | 91.43% |
| CYP2C9 inhibition | - | 0.8995 | 89.95% |
| CYP2C19 inhibition | - | 0.8543 | 85.43% |
| CYP2D6 inhibition | - | 0.9077 | 90.77% |
| CYP1A2 inhibition | - | 0.8948 | 89.48% |
| CYP2C8 inhibition | - | 0.6206 | 62.06% |
| CYP inhibitory promiscuity | - | 0.9755 | 97.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8662 | 86.62% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9205 | 92.05% |
| Eye irritation | - | 0.9807 | 98.07% |
| Skin irritation | - | 0.7123 | 71.23% |
| Skin corrosion | - | 0.7894 | 78.94% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4835 | 48.35% |
| Micronuclear | - | 0.5482 | 54.82% |
| Hepatotoxicity | + | 0.7035 | 70.35% |
| skin sensitisation | - | 0.8251 | 82.51% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5889 | 58.89% |
| Acute Oral Toxicity (c) | III | 0.4697 | 46.97% |
| Estrogen receptor binding | + | 0.7219 | 72.19% |
| Androgen receptor binding | + | 0.5298 | 52.98% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5836 | 58.36% |
| Aromatase binding | + | 0.5944 | 59.44% |
| PPAR gamma | + | 0.5684 | 56.84% |
| Honey bee toxicity | - | 0.6964 | 69.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7638 | 76.38% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.16% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.36% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.61% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.17% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.95% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.84% | 89.34% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 88.78% | 94.01% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.37% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.95% | 97.29% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.47% | 85.31% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.44% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.03% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.43% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.07% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.92% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.59% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44271362 |
| LOTUS | LTS0217614 |
| wikiData | Q105170085 |