(E,2S,4R,8S)-8-[(2R,3R,5S,7S,8R,9R)-7-hydroxy-2-[(2R,4S,5R,6R,9R)-2-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid
| Internal ID | 668ae14a-0584-4d59-a0a3-57196541189c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (E,2S,4R,8S)-8-[(2R,3R,5S,7S,8R,9R)-7-hydroxy-2-[(2R,4S,5R,6R,9R)-2-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H78O14/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-32(9)34(49)21-45(59-41)22-38(56-39-16-14-35(54-12)33(10)55-39)44(11,61-45)37-15-13-29(6)47(58-37)31(8)20-36(57-47)42-27(4)19-30(7)46(53,23-48)60-42/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52)/b24-17+/t25-,26+,27+,28+,29-,30-,31+,32-,33-,34+,35+,36-,37-,38-,39+,41-,42+,44+,45+,46+,47-/m1/s1 |
| InChI Key | IXZQKHXEQYZXTP-NJSHDPQHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H78O14 |
| Molecular Weight | 867.10 g/mol |
| Exact Mass | 866.53915716 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.15 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (E,2S,4R,8S)-8-[(2R,3R,5S,7S,8R,9R)-7-hydroxy-2-[(2R,4S,5R,6R,9R)-2-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/da765680-8104-11ee-8d8a-effdd1340bb5.jpg "2D Structure of (E,2S,4R,8S)-8-[(2R,3R,5S,7S,8R,9R)-7-hydroxy-2-[(2R,4S,5R,6R,9R)-2-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8673 | 86.73% |
| Caco-2 | - | 0.8740 | 87.40% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8550 | 85.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8384 | 83.84% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8954 | 89.54% |
| P-glycoprotein inhibitior | + | 0.7861 | 78.61% |
| P-glycoprotein substrate | + | 0.7622 | 76.22% |
| CYP3A4 substrate | + | 0.7426 | 74.26% |
| CYP2C9 substrate | - | 0.8048 | 80.48% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.7712 | 77.12% |
| CYP2C9 inhibition | - | 0.8812 | 88.12% |
| CYP2C19 inhibition | - | 0.9261 | 92.61% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.9048 | 90.48% |
| CYP2C8 inhibition | + | 0.7585 | 75.85% |
| CYP inhibitory promiscuity | - | 0.9599 | 95.99% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5368 | 53.68% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9077 | 90.77% |
| Skin irritation | - | 0.5198 | 51.98% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6841 | 68.41% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5224 | 52.24% |
| skin sensitisation | - | 0.9197 | 91.97% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5911 | 59.11% |
| Acute Oral Toxicity (c) | I | 0.7792 | 77.92% |
| Estrogen receptor binding | + | 0.7932 | 79.32% |
| Androgen receptor binding | + | 0.7426 | 74.26% |
| Thyroid receptor binding | - | 0.5087 | 50.87% |
| Glucocorticoid receptor binding | + | 0.8066 | 80.66% |
| Aromatase binding | + | 0.7003 | 70.03% |
| PPAR gamma | + | 0.7924 | 79.24% |
| Honey bee toxicity | - | 0.6359 | 63.59% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9487 | 94.87% |
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 | 99.36% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.21% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.74% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.75% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.52% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.35% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.82% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.80% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.28% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.05% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.63% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.48% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.35% | 92.88% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.48% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.37% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.41% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.80% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.66% | 97.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.83% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.31% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.26% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.48% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.46% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.37% | 93.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.19% | 96.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.16% | 96.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.59% | 92.32% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.23% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.22% | 96.61% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.12% | 97.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.65% | 98.10% |
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 | 162858267 |
| LOTUS | LTS0217000 |
| wikiData | Q105122598 |