[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
| Internal ID | e580082b-3050-4853-a8b9-4b26679c1c6c |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | [(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate |
| SMILES (Canonical) | CC(C=CC1CC=CC(=O)O1)(C(CC(C=CC=CC=CCO)O)OP(=O)(O)O)O |
| SMILES (Isomeric) | C[C@@](/C=C/[C@@H]1CC=CC(=O)O1)([C@@H](C[C@H](/C=C\C=C/C=C/CO)O)OP(=O)(O)O)O |
| InChI | InChI=1S/C19H27O9P/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26)/b3-2-,6-4+,8-5-,12-11+/t15-,16-,17+,19+/m0/s1 |
| InChI Key | ZMQRJWIYMXZORG-GZIFKOAOSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C19H27O9P |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.13926943 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| CHEMBL3991199 |
| [(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate |
![2D Structure of [(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/14150e70-7fc2-11ee-b8dc-a94312caf25a.jpg "2D Structure of [(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-1-[(2S)-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 | - | 0.5208 | 52.08% |
| Caco-2 | - | 0.8252 | 82.52% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7929 | 79.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4705 | 47.05% |
| P-glycoprotein inhibitior | - | 0.5357 | 53.57% |
| P-glycoprotein substrate | - | 0.5651 | 56.51% |
| CYP3A4 substrate | + | 0.6535 | 65.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8871 | 88.71% |
| CYP3A4 inhibition | - | 0.9465 | 94.65% |
| CYP2C9 inhibition | - | 0.8973 | 89.73% |
| CYP2C19 inhibition | - | 0.8705 | 87.05% |
| CYP2D6 inhibition | - | 0.9112 | 91.12% |
| CYP1A2 inhibition | - | 0.8855 | 88.55% |
| CYP2C8 inhibition | - | 0.6020 | 60.20% |
| CYP inhibitory promiscuity | - | 0.9757 | 97.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6177 | 61.77% |
| Eye corrosion | - | 0.9386 | 93.86% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.7519 | 75.19% |
| Skin corrosion | - | 0.8395 | 83.95% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4564 | 45.64% |
| Micronuclear | - | 0.5982 | 59.82% |
| Hepatotoxicity | + | 0.5910 | 59.10% |
| skin sensitisation | - | 0.8464 | 84.64% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6704 | 67.04% |
| Acute Oral Toxicity (c) | III | 0.5043 | 50.43% |
| Estrogen receptor binding | + | 0.7410 | 74.10% |
| Androgen receptor binding | + | 0.5736 | 57.36% |
| Thyroid receptor binding | - | 0.5078 | 50.78% |
| Glucocorticoid receptor binding | + | 0.6689 | 66.89% |
| Aromatase binding | + | 0.5520 | 55.20% |
| PPAR gamma | + | 0.5921 | 59.21% |
| Honey bee toxicity | - | 0.7151 | 71.51% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4247 | 42.47% |
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 | 98.71% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.28% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.49% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.84% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.61% | 97.29% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 90.47% | 94.01% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.85% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.18% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.18% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.68% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.35% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.39% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.65% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.58% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.99% | 97.09% |
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 | 6436285 |
| LOTUS | LTS0020543 |
| wikiData | Q105379684 |