(2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid
| Internal ID | abe199cf-8641-46c8-9bf1-6bb27ce1183d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O8/c1-18(2)14-15-22(36-27-26(33)25(32)24(31)21(5)35-27)20(4)12-10-11-19(3)17-28(6,34)16-9-7-8-13-23(29)30/h7-14,17,21-22,24-27,31-34H,15-16H2,1-6H3,(H,29,30)/b9-7+,11-10+,13-8+,19-17+,20-12+/t21-,22-,24-,25+,26+,27-,28+/m1/s1 |
| InChI Key | LUVNAVZCRYWYPQ-NVPBYRBVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H42O8 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/06047840-7fe5-11ee-b05e-1336baf3b8c1.jpg "2D Structure of (2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8353 | 83.53% |
| Caco-2 | - | 0.7990 | 79.90% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6930 | 69.30% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9459 | 94.59% |
| P-glycoprotein inhibitior | + | 0.6861 | 68.61% |
| P-glycoprotein substrate | - | 0.6276 | 62.76% |
| CYP3A4 substrate | + | 0.6619 | 66.19% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.8769 | 87.69% |
| CYP2C9 inhibition | - | 0.8628 | 86.28% |
| CYP2C19 inhibition | - | 0.8226 | 82.26% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.8983 | 89.83% |
| CYP2C8 inhibition | + | 0.5072 | 50.72% |
| CYP inhibitory promiscuity | - | 0.9364 | 93.64% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6281 | 62.81% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9428 | 94.28% |
| Skin irritation | - | 0.6044 | 60.44% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6857 | 68.57% |
| Micronuclear | - | 0.7041 | 70.41% |
| Hepatotoxicity | - | 0.5223 | 52.23% |
| skin sensitisation | - | 0.5660 | 56.60% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6933 | 69.33% |
| Acute Oral Toxicity (c) | III | 0.6235 | 62.35% |
| Estrogen receptor binding | + | 0.6422 | 64.22% |
| Androgen receptor binding | - | 0.6712 | 67.12% |
| Thyroid receptor binding | + | 0.5832 | 58.32% |
| Glucocorticoid receptor binding | + | 0.7004 | 70.04% |
| Aromatase binding | + | 0.5440 | 54.40% |
| PPAR gamma | + | 0.5998 | 59.98% |
| Honey bee toxicity | - | 0.7826 | 78.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8408 | 84.08% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.40% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.21% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.99% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.85% | 97.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.11% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.84% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.71% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.37% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.26% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.14% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.63% | 96.47% |
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 | 139587463 |
| LOTUS | LTS0125322 |
| wikiData | Q77566550 |