Methyl 2-ethylidene-11-[4-hydroxy-1-(2-hydroxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
| Internal ID | 83b4099a-9dbd-4934-ad63-1973208b7d60 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 2-ethylidene-11-[4-hydroxy-1-(2-hydroxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]-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(C2C(O2)(NC1=O)CCO)O)C(=O)OC |
| SMILES (Isomeric) | CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)C1(C2C(O2)(NC1=O)CCO)O)C(=O)OC |
| InChI | InChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23(29)20-22(31-20,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28) |
| InChI Key | AIBXKQALOBROCW-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) | 126.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of Methyl 2-ethylidene-11-[4-hydroxy-1-(2-hydroxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/c61ebdf0-85a8-11ee-8d54-99ad295c9805.jpg "2D Structure of Methyl 2-ethylidene-11-[4-hydroxy-1-(2-hydroxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5495 | 54.95% |
| Caco-2 | - | 0.6479 | 64.79% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6098 | 60.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8561 | 85.61% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9304 | 93.04% |
| P-glycoprotein inhibitior | + | 0.7155 | 71.55% |
| P-glycoprotein substrate | + | 0.5391 | 53.91% |
| CYP3A4 substrate | + | 0.6529 | 65.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8885 | 88.85% |
| CYP3A4 inhibition | - | 0.9670 | 96.70% |
| CYP2C9 inhibition | - | 0.8693 | 86.93% |
| CYP2C19 inhibition | - | 0.8912 | 89.12% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.8672 | 86.72% |
| CYP2C8 inhibition | + | 0.4695 | 46.95% |
| CYP inhibitory promiscuity | - | 0.9164 | 91.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5157 | 51.57% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9606 | 96.06% |
| Skin irritation | - | 0.7640 | 76.40% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | + | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7781 | 77.81% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5971 | 59.71% |
| skin sensitisation | - | 0.8323 | 83.23% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7984 | 79.84% |
| Acute Oral Toxicity (c) | III | 0.5361 | 53.61% |
| Estrogen receptor binding | + | 0.8008 | 80.08% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7064 | 70.64% |
| Glucocorticoid receptor binding | + | 0.5987 | 59.87% |
| Aromatase binding | + | 0.6496 | 64.96% |
| PPAR gamma | + | 0.7182 | 71.82% |
| Honey bee toxicity | - | 0.7694 | 76.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.9246 | 92.46% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.66% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.02% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.39% | 98.59% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.99% | 91.24% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.83% | 89.34% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.54% | 86.92% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.65% | 89.67% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.76% | 92.88% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.48% | 80.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.26% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.17% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.77% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.74% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.62% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.78% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.74% | 94.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.63% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.13% | 95.56% |
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 | 163038140 |
| LOTUS | LTS0262501 |
| wikiData | Q103816139 |