[(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
| Internal ID | a6b18fa8-f0dd-4ffd-9abf-d274268ad543 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-/t18?,19?,20?,21?,23?,26?,27?,29-/m1/s1 |
| InChI Key | VAIBGAONSFVVKI-LOIRJACGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C33H50O10 |
| Molecular Weight | 606.70 g/mol |
| Exact Mass | 606.34039779 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a9584340-8623-11ee-a563-d76de3255108.jpg "2D Structure of [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9709 | 97.09% |
| Caco-2 | - | 0.8220 | 82.20% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7137 | 71.37% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8290 | 82.90% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9228 | 92.28% |
| P-glycoprotein inhibitior | + | 0.7663 | 76.63% |
| P-glycoprotein substrate | + | 0.5716 | 57.16% |
| CYP3A4 substrate | + | 0.6544 | 65.44% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8886 | 88.86% |
| CYP3A4 inhibition | + | 0.7704 | 77.04% |
| CYP2C9 inhibition | - | 0.7973 | 79.73% |
| CYP2C19 inhibition | - | 0.5447 | 54.47% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.6997 | 69.97% |
| CYP2C8 inhibition | + | 0.5614 | 56.14% |
| CYP inhibitory promiscuity | - | 0.8383 | 83.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6881 | 68.81% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9229 | 92.29% |
| Skin irritation | - | 0.5500 | 55.00% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4444 | 44.44% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | - | 0.8758 | 87.58% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5602 | 56.02% |
| Acute Oral Toxicity (c) | II | 0.4588 | 45.88% |
| Estrogen receptor binding | + | 0.8036 | 80.36% |
| Androgen receptor binding | + | 0.7123 | 71.23% |
| Thyroid receptor binding | - | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | + | 0.7759 | 77.59% |
| Aromatase binding | + | 0.6952 | 69.52% |
| PPAR gamma | + | 0.6460 | 64.60% |
| Honey bee toxicity | - | 0.7852 | 78.52% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4703 | P67775 | Serine/threonine protein phosphatase 2A, catalytic subunit, alpha isoform |
62 nM |
IC50 |
via Super-PRED
|
| CHEMBL4438 | P36873 | Serine/threonine protein phosphatase PP1-gamma catalytic subunit |
1.6 nM |
IC50 |
via Super-PRED
|
| CHEMBL1947 | P10828 | Thyroid hormone receptor beta-1 |
22.4 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.31% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.97% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.89% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.67% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.48% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.01% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.56% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.03% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.41% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.85% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.54% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.78% | 83.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.78% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583728 |
| LOTUS | LTS0265079 |
| wikiData | Q75066720 |