(E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-(methoxymethyl)-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid
| Internal ID | c8954ec7-5c35-48a2-8123-a4c9defa24be |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-(methoxymethyl)-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H70O11/c1-23(15-26(4)37(44)45)11-12-31(43)19-32-18-30(21-47-10)29(7)41(49-32)28(6)20-39(9,52-41)34-13-14-38(8,50-34)36-25(3)17-33(48-36)35-24(2)16-27(5)40(46,22-42)51-35/h15,23-25,27-36,42-43,46H,11-14,16-22H2,1-10H3,(H,44,45)/b26-15+/t23-,24-,25-,27+,28+,29+,30-,31+,32-,33+,34+,35-,36+,38-,39-,40-,41+/m0/s1 |
| InChI Key | OUJJTFIOWVVABI-BUOUKCNRSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C41H70O11 |
| Molecular Weight | 739.00 g/mol |
| Exact Mass | 738.49181304 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-(methoxymethyl)-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f724eb80-84d3-11ee-afd7-f569f133aaa7.jpg "2D Structure of (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-(methoxymethyl)-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8529 | 85.29% |
| Caco-2 | - | 0.8722 | 87.22% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7965 | 79.65% |
| OATP2B1 inhibitior | - | 0.8692 | 86.92% |
| OATP1B1 inhibitior | + | 0.8642 | 86.42% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6924 | 69.24% |
| P-glycoprotein inhibitior | + | 0.7861 | 78.61% |
| P-glycoprotein substrate | + | 0.6216 | 62.16% |
| CYP3A4 substrate | + | 0.7421 | 74.21% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | - | 0.8967 | 89.67% |
| CYP2C9 inhibition | - | 0.8983 | 89.83% |
| CYP2C19 inhibition | - | 0.9056 | 90.56% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.9151 | 91.51% |
| CYP2C8 inhibition | + | 0.6849 | 68.49% |
| CYP inhibitory promiscuity | - | 0.9764 | 97.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5506 | 55.06% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9131 | 91.31% |
| Skin irritation | - | 0.6102 | 61.02% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6603 | 66.03% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5359 | 53.59% |
| skin sensitisation | - | 0.8965 | 89.65% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5477 | 54.77% |
| Acute Oral Toxicity (c) | I | 0.6374 | 63.74% |
| Estrogen receptor binding | + | 0.7025 | 70.25% |
| Androgen receptor binding | + | 0.7304 | 73.04% |
| Thyroid receptor binding | - | 0.5646 | 56.46% |
| Glucocorticoid receptor binding | + | 0.7164 | 71.64% |
| Aromatase binding | + | 0.6923 | 69.23% |
| PPAR gamma | + | 0.7159 | 71.59% |
| Honey bee toxicity | - | 0.7079 | 70.79% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8770 | 87.70% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.45% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.77% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.39% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.97% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.92% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.18% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.32% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.18% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.01% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.47% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.47% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.98% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.85% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.77% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.72% | 93.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.49% | 92.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.38% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.31% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.11% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.03% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.45% | 95.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.29% | 96.90% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 84.61% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.55% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.83% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.46% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.18% | 93.56% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.33% | 97.64% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.97% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.82% | 97.29% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.16% | 98.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.15% | 91.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.46% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.40% | 96.77% |
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 | 163075431 |
| LOTUS | LTS0109098 |
| wikiData | Q105200188 |