(E,2S,4R,8S)-8-[(2S,5R,7S,8R)-7-hydroxy-2-[(4S,5S,9S,10R)-2-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-[(5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid
| Internal ID | a170a360-3d3a-4048-bbb0-8e8b6b993818 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (E,2S,4R,8S)-8-[(2S,5R,7S,8R)-7-hydroxy-2-[(4S,5S,9S,10R)-2-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-[(5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid |
| SMILES (Canonical) | CC1CC(C(OC1C2CC(C3(O2)C(C(CC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C=C(C)C(=O)C(C)CC(C)C(=O)O)C)O)C)OC6CCC(C(O6)C)OC)C)C)(CO)O)C |
| SMILES (Isomeric) | C[C@H]1C[C@H]([C@@](OC1C2C[C@@H]([C@@]3(O2)[C@@H]([C@H](CC(O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H](C(O5)[C@@H](C)/C=C(\C)/C(=O)[C@H](C)C[C@H](C)C(=O)O)C)O)C)OC6CC[C@@H]([C@H](O6)C)OC)C)C)(CO)O)C |
| InChI | InChI=1S/C47H78O14/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)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 | FELYAZAWTURXNF-RIYJTEBISA-N |
| Popularity | 0 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-[(2S,5R,7S,8R)-7-hydroxy-2-[(4S,5S,9S,10R)-2-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-[(5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-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/a79e1f30-7f1e-11ee-ba94-578519b1cbf9.jpg "2D Structure of (E,2S,4R,8S)-8-[(2S,5R,7S,8R)-7-hydroxy-2-[(4S,5S,9S,10R)-2-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-[(5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-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 | - | 0.8714 | 87.14% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8550 | 85.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8421 | 84.21% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9303 | 93.03% |
| P-glycoprotein inhibitior | + | 0.7768 | 77.68% |
| P-glycoprotein substrate | + | 0.7837 | 78.37% |
| CYP3A4 substrate | + | 0.7451 | 74.51% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8903 | 89.03% |
| 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 | + | 0.7557 | 75.57% |
| CYP inhibitory promiscuity | - | 0.9599 | 95.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5368 | 53.68% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9065 | 90.65% |
| Skin irritation | - | 0.5198 | 51.98% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6653 | 66.53% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.9197 | 91.97% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6249 | 62.49% |
| Acute Oral Toxicity (c) | I | 0.7792 | 77.92% |
| Estrogen receptor binding | + | 0.7734 | 77.34% |
| Androgen receptor binding | + | 0.7454 | 74.54% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8019 | 80.19% |
| Aromatase binding | + | 0.6567 | 65.67% |
| PPAR gamma | + | 0.7825 | 78.25% |
| Honey bee toxicity | - | 0.6328 | 63.28% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 | 99.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.36% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 97.02% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.22% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.73% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.05% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.33% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.19% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.17% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.65% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.56% | 92.88% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.45% | 96.61% |
| CHEMBL204 | P00734 | Thrombin | 90.15% | 96.01% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.11% | 90.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.86% | 92.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.69% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.35% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.27% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.02% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.15% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.14% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.55% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.91% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.77% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.62% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.26% | 99.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.11% | 98.10% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 82.91% | 97.43% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.59% | 97.28% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.42% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.17% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.01% | 92.32% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.51% | 97.79% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.74% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.53% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163002522 |
| LOTUS | LTS0042314 |
| wikiData | Q104994046 |