methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate
| Internal ID | e74a1ee6-e30b-48d0-b10d-77479cf388bb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O4/c1-13-7-6-9-20(2,3)15-8-10-21(4,17(13)15)18-14(11-16(22)24-5)12-25-19(18)23/h14-15,17-18H,1,6-12H2,2-5H3 |
| InChI Key | DLIVTIVVWVJJOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6ac68720-8620-11ee-819a-11c598a7e3bb.jpg "2D Structure of methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.7537 | 75.37% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7145 | 71.45% |
| OATP2B1 inhibitior | - | 0.8639 | 86.39% |
| OATP1B1 inhibitior | + | 0.8130 | 81.30% |
| OATP1B3 inhibitior | + | 0.8739 | 87.39% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6918 | 69.18% |
| P-glycoprotein inhibitior | - | 0.6040 | 60.40% |
| P-glycoprotein substrate | - | 0.7536 | 75.36% |
| CYP3A4 substrate | + | 0.6834 | 68.34% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7085 | 70.85% |
| CYP2C9 inhibition | - | 0.7178 | 71.78% |
| CYP2C19 inhibition | - | 0.7670 | 76.70% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.6430 | 64.30% |
| CYP2C8 inhibition | + | 0.4455 | 44.55% |
| CYP inhibitory promiscuity | - | 0.8730 | 87.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6546 | 65.46% |
| Eye corrosion | - | 0.9733 | 97.33% |
| Eye irritation | - | 0.8378 | 83.78% |
| Skin irritation | - | 0.6768 | 67.68% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6469 | 64.69% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5863 | 58.63% |
| skin sensitisation | - | 0.7833 | 78.33% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6815 | 68.15% |
| Acute Oral Toxicity (c) | III | 0.5816 | 58.16% |
| Estrogen receptor binding | + | 0.7677 | 76.77% |
| Androgen receptor binding | + | 0.6542 | 65.42% |
| Thyroid receptor binding | + | 0.7008 | 70.08% |
| Glucocorticoid receptor binding | + | 0.8493 | 84.93% |
| Aromatase binding | + | 0.6749 | 67.49% |
| PPAR gamma | - | 0.5634 | 56.34% |
| Honey bee toxicity | - | 0.8661 | 86.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.75% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.52% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.98% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.32% | 96.43% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.11% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.64% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.91% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.26% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.15% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.69% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.64% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.37% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.92% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.86% | 98.95% |
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 | 74052369 |
| LOTUS | LTS0135796 |
| wikiData | Q104984393 |