Methyl 11-[2-carbamoyl-3-(3-hydroxypropanoyl)oxiran-2-yl]-2-ethylidene-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
| Internal ID | 2a977b07-3892-4f7f-b8eb-05933d7261d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 11-[2-carbamoyl-3-(3-hydroxypropanoyl)oxiran-2-yl]-2-ethylidene-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate |
| SMILES (Canonical) | CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)C1(C(O1)C(=O)CCO)C(=O)N)C(=O)OC |
| SMILES (Isomeric) | CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)C1(C(O1)C(=O)CCO)C(=O)N)C(=O)OC |
| InChI | InChI=1S/C23H29NO7/c1-6-17(21(28)30-5)13-15(3)12-14(2)8-7-9-16(4)19(27)23(22(24)29)20(31-23)18(26)10-11-25/h6-9,12-13,20,25H,10-11H2,1-5H3,(H2,24,29) |
| InChI Key | NPNHTIINNIMBKL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29NO7 |
| Molecular Weight | 431.50 g/mol |
| Exact Mass | 431.19440226 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of Methyl 11-[2-carbamoyl-3-(3-hydroxypropanoyl)oxiran-2-yl]-2-ethylidene-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/319225e0-8514-11ee-9829-456a0dfac30f.jpg "2D Structure of Methyl 11-[2-carbamoyl-3-(3-hydroxypropanoyl)oxiran-2-yl]-2-ethylidene-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7580 | 75.80% |
| Caco-2 | - | 0.6411 | 64.11% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6638 | 66.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8640 | 86.40% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8612 | 86.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8941 | 89.41% |
| P-glycoprotein inhibitior | + | 0.8060 | 80.60% |
| P-glycoprotein substrate | - | 0.5235 | 52.35% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.8792 | 87.92% |
| CYP2C9 inhibition | - | 0.8288 | 82.88% |
| CYP2C19 inhibition | - | 0.8078 | 80.78% |
| CYP2D6 inhibition | - | 0.8854 | 88.54% |
| CYP1A2 inhibition | - | 0.8094 | 80.94% |
| CYP2C8 inhibition | + | 0.5054 | 50.54% |
| CYP inhibitory promiscuity | - | 0.9146 | 91.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5820 | 58.20% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7731 | 77.31% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5017 | 50.17% |
| skin sensitisation | - | 0.8254 | 82.54% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.8023 | 80.23% |
| Acute Oral Toxicity (c) | III | 0.5822 | 58.22% |
| Estrogen receptor binding | + | 0.6583 | 65.83% |
| Androgen receptor binding | - | 0.5177 | 51.77% |
| Thyroid receptor binding | + | 0.6229 | 62.29% |
| Glucocorticoid receptor binding | + | 0.6828 | 68.28% |
| Aromatase binding | + | 0.5696 | 56.96% |
| PPAR gamma | + | 0.6533 | 65.33% |
| Honey bee toxicity | - | 0.6827 | 68.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.9433 | 94.33% |
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 | 97.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.30% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.15% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.13% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.62% | 91.07% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.25% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.85% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.52% | 94.33% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 84.54% | 91.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.72% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.41% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.15% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.40% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.03% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162882471 |
| LOTUS | LTS0271118 |
| wikiData | Q104179880 |