[(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-Aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate
| Internal ID | ca5949bb-035d-45b4-a932-2ab445a686fe |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H56NO10P/c1-4-25(3)11-6-9-16-32(37)43-29-15-10-13-26(23-29)12-7-8-14-28(36)24-31(45-46(40,41)42)34(39,21-22-35)20-19-30-27(5-2)17-18-33(38)44-30/h7-8,12,14,17-20,25-31,36,39H,4-6,9-11,13,15-16,21-24,35H2,1-3H3,(H2,40,41,42)/b12-7-,14-8-,20-19+/t25-,26+,27-,28-,29-,30-,31+,34-/m0/s1 |
| InChI Key | ZYSAHMPRXHPPAK-QNIAGQLOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H56NO10P |
| Molecular Weight | 669.80 g/mol |
| Exact Mass | 669.36418398 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 20 |
| [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-Aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate |
![2D Structure of [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-Aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a276a280-85c0-11ee-9c39-df22e9a96b7d.jpg "2D Structure of [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-Aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4763 | 47.63% |
| Caco-2 | - | 0.8614 | 86.14% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5135 | 51.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8272 | 82.72% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7253 | 72.53% |
| P-glycoprotein inhibitior | + | 0.7106 | 71.06% |
| P-glycoprotein substrate | + | 0.7761 | 77.61% |
| CYP3A4 substrate | + | 0.7136 | 71.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | + | 0.5792 | 57.92% |
| CYP2C9 inhibition | - | 0.7776 | 77.76% |
| CYP2C19 inhibition | - | 0.7266 | 72.66% |
| CYP2D6 inhibition | - | 0.8769 | 87.69% |
| CYP1A2 inhibition | - | 0.7994 | 79.94% |
| CYP2C8 inhibition | + | 0.7213 | 72.13% |
| CYP inhibitory promiscuity | - | 0.9253 | 92.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6026 | 60.26% |
| Eye corrosion | - | 0.9693 | 96.93% |
| Eye irritation | - | 0.9262 | 92.62% |
| Skin irritation | - | 0.7260 | 72.60% |
| Skin corrosion | - | 0.8940 | 89.40% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7965 | 79.65% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8408 | 84.08% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8764 | 87.64% |
| Acute Oral Toxicity (c) | III | 0.5523 | 55.23% |
| Estrogen receptor binding | + | 0.8175 | 81.75% |
| Androgen receptor binding | + | 0.5297 | 52.97% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6190 | 61.90% |
| Aromatase binding | - | 0.4947 | 49.47% |
| PPAR gamma | + | 0.6666 | 66.66% |
| Honey bee toxicity | - | 0.7189 | 71.89% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9136 | 91.36% |
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 | 98.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.16% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.08% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.68% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.38% | 99.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.99% | 95.58% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.91% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.59% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.60% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.56% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.43% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 91.37% | 94.01% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.30% | 95.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.65% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.98% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.92% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.60% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.29% | 94.73% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.60% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.34% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.23% | 95.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.36% | 98.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.20% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.78% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.23% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.99% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.93% | 99.18% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.93% | 93.18% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.95% | 83.57% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.95% | 98.75% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.10% | 96.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.07% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.87% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.72% | 97.79% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.64% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.14% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.11% | 94.33% |
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 | 10974393 |
| LOTUS | LTS0275970 |
| wikiData | Q105386371 |