[2-(5-Amino-4-methyl-2,5-dioxopent-3-enyl)-6-methyl-4-oxatricyclo[3.3.1.02,7]nonan-5-yl]methyl acetate
| Internal ID | 19ff384d-2e10-496d-a4f4-dee822999544 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [2-(5-amino-4-methyl-2,5-dioxopent-3-enyl)-6-methyl-4-oxatricyclo[3.3.1.02,7]nonan-5-yl]methyl acetate |
| SMILES (Canonical) | CC1C2CC3C2(COC1(C3)COC(=O)C)CC(=O)C=C(C)C(=O)N |
| SMILES (Isomeric) | CC1C2CC3C2(COC1(C3)COC(=O)C)CC(=O)C=C(C)C(=O)N |
| InChI | InChI=1S/C18H25NO5/c1-10(16(19)22)4-14(21)7-17-8-24-18(9-23-12(3)20)6-13(17)5-15(17)11(18)2/h4,11,13,15H,5-9H2,1-3H3,(H2,19,22) |
| InChI Key | VVLXSLOJVMLHRZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H25NO5 |
| Molecular Weight | 335.40 g/mol |
| Exact Mass | 335.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 95.70 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [2-(5-Amino-4-methyl-2,5-dioxopent-3-enyl)-6-methyl-4-oxatricyclo[3.3.1.02,7]nonan-5-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5955f990-8002-11ee-8261-a904b8e401a5.jpg "2D Structure of [2-(5-Amino-4-methyl-2,5-dioxopent-3-enyl)-6-methyl-4-oxatricyclo[3.3.1.02,7]nonan-5-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9481 | 94.81% |
| Caco-2 | + | 0.5301 | 53.01% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5703 | 57.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9087 | 90.87% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7988 | 79.88% |
| P-glycoprotein inhibitior | - | 0.6159 | 61.59% |
| P-glycoprotein substrate | - | 0.6337 | 63.37% |
| CYP3A4 substrate | + | 0.6139 | 61.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8928 | 89.28% |
| CYP3A4 inhibition | - | 0.5716 | 57.16% |
| CYP2C9 inhibition | - | 0.6712 | 67.12% |
| CYP2C19 inhibition | - | 0.5250 | 52.50% |
| CYP2D6 inhibition | - | 0.9030 | 90.30% |
| CYP1A2 inhibition | - | 0.6600 | 66.00% |
| CYP2C8 inhibition | - | 0.7353 | 73.53% |
| CYP inhibitory promiscuity | + | 0.6357 | 63.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5732 | 57.32% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9180 | 91.80% |
| Skin irritation | - | 0.7540 | 75.40% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3623 | 36.23% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5619 | 56.19% |
| skin sensitisation | - | 0.8005 | 80.05% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7056 | 70.56% |
| Acute Oral Toxicity (c) | III | 0.6176 | 61.76% |
| Estrogen receptor binding | + | 0.9275 | 92.75% |
| Androgen receptor binding | + | 0.6454 | 64.54% |
| Thyroid receptor binding | + | 0.6262 | 62.62% |
| Glucocorticoid receptor binding | + | 0.7951 | 79.51% |
| Aromatase binding | + | 0.7195 | 71.95% |
| PPAR gamma | + | 0.6869 | 68.69% |
| Honey bee toxicity | - | 0.7417 | 74.17% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9331 | 93.31% |
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 | 98.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.47% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.85% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.15% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.81% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.69% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.57% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.84% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.18% | 91.07% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 85.93% | 95.27% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.26% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.15% | 92.94% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.37% | 89.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.24% | 97.53% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.59% | 95.89% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 83.15% | 94.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.32% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.82% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.76% | 82.69% |
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 | 163065183 |
| LOTUS | LTS0129605 |
| wikiData | Q104199817 |