2-[4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxofuran-2-yl)undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid
| Internal ID | 41fbfbb2-3919-4022-b22a-dba172c33eb7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2-[4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxofuran-2-yl)undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid |
| SMILES (Canonical) | CCC1=CC(OC(C1)C(C)C(=O)O)C(=CC(C)(CCC(C(C)C(C(C)C(C2C(=O)C=C(O2)C)O)O)OC)O)C |
| SMILES (Isomeric) | CCC1=CC(OC(C1)C(C)C(=O)O)C(=CC(C)(CCC(C(C)C(C(C)C(C2C(=O)C=C(O2)C)O)O)OC)O)C |
| InChI | InChI=1S/C30H48O9/c1-9-21-13-24(39-25(14-21)19(5)29(34)35)16(2)15-30(7,36)11-10-23(37-8)18(4)26(32)20(6)27(33)28-22(31)12-17(3)38-28/h12-13,15,18-20,23-28,32-33,36H,9-11,14H2,1-8H3,(H,34,35) |
| InChI Key | IEWRNTONLPUAQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O9 |
| Molecular Weight | 552.70 g/mol |
| Exact Mass | 552.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 2-[4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxofuran-2-yl)undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/75e2bf50-8537-11ee-a8a6-af8a7fa0f203.jpg "2D Structure of 2-[4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxofuran-2-yl)undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8612 | 86.12% |
| Caco-2 | - | 0.7967 | 79.67% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6529 | 65.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8192 | 81.92% |
| OATP1B3 inhibitior | + | 0.8925 | 89.25% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6886 | 68.86% |
| P-glycoprotein inhibitior | + | 0.6884 | 68.84% |
| P-glycoprotein substrate | + | 0.6359 | 63.59% |
| CYP3A4 substrate | + | 0.6787 | 67.87% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8999 | 89.99% |
| CYP3A4 inhibition | - | 0.6407 | 64.07% |
| CYP2C9 inhibition | - | 0.8067 | 80.67% |
| CYP2C19 inhibition | - | 0.7876 | 78.76% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.8885 | 88.85% |
| CYP2C8 inhibition | + | 0.4904 | 49.04% |
| CYP inhibitory promiscuity | - | 0.8115 | 81.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5551 | 55.51% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9322 | 93.22% |
| Skin irritation | - | 0.5667 | 56.67% |
| Skin corrosion | - | 0.8875 | 88.75% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5546 | 55.46% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8427 | 84.27% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5340 | 53.40% |
| Acute Oral Toxicity (c) | II | 0.3711 | 37.11% |
| Estrogen receptor binding | + | 0.6983 | 69.83% |
| Androgen receptor binding | + | 0.6180 | 61.80% |
| Thyroid receptor binding | + | 0.5176 | 51.76% |
| Glucocorticoid receptor binding | + | 0.6684 | 66.84% |
| Aromatase binding | + | 0.6517 | 65.17% |
| PPAR gamma | + | 0.6339 | 63.39% |
| Honey bee toxicity | - | 0.7022 | 70.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7776 | 77.76% |
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 | 97.31% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.30% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.66% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.67% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.04% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.27% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.05% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.46% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.83% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.04% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.15% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.07% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.93% | 97.36% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.88% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.04% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.33% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.48% | 96.90% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.43% | 89.50% |
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 | 73803678 |
| LOTUS | LTS0211577 |
| wikiData | Q104168724 |