methyl 7-(2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)hept-5-enoate
| Internal ID | 65d3a138-16a6-4a1b-bd49-49440c18519b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | methyl 7-(2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)hept-5-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O2/c1-3-4-11-17-16-18-12-9-10-14-20(18)19(17)13-7-5-6-8-15-21(22)23-2/h5,7,9-10,17-20H,3-4,6,8,11-16H2,1-2H3 |
| InChI Key | OULWXITTYDLDJO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O2 |
| Molecular Weight | 318.50 g/mol |
| Exact Mass | 318.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7004 | 70.04% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.7566 | 75.66% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.7844 | 78.44% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8722 | 87.22% |
| P-glycoprotein inhibitior | - | 0.7764 | 77.64% |
| P-glycoprotein substrate | - | 0.5311 | 53.11% |
| CYP3A4 substrate | + | 0.6140 | 61.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.9396 | 93.96% |
| CYP2C9 inhibition | - | 0.9299 | 92.99% |
| CYP2C19 inhibition | - | 0.8581 | 85.81% |
| CYP2D6 inhibition | - | 0.9511 | 95.11% |
| CYP1A2 inhibition | - | 0.6323 | 63.23% |
| CYP2C8 inhibition | - | 0.5790 | 57.90% |
| CYP inhibitory promiscuity | - | 0.7099 | 70.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8320 | 83.20% |
| Carcinogenicity (trinary) | Non-required | 0.6469 | 64.69% |
| Eye corrosion | - | 0.8515 | 85.15% |
| Eye irritation | - | 0.8334 | 83.34% |
| Skin irritation | - | 0.6579 | 65.79% |
| Skin corrosion | - | 0.9897 | 98.97% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7527 | 75.27% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7040 | 70.40% |
| skin sensitisation | + | 0.7336 | 73.36% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5960 | 59.60% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7091 | 70.91% |
| Acute Oral Toxicity (c) | III | 0.6289 | 62.89% |
| Estrogen receptor binding | - | 0.5359 | 53.59% |
| Androgen receptor binding | + | 0.5648 | 56.48% |
| Thyroid receptor binding | + | 0.5727 | 57.27% |
| Glucocorticoid receptor binding | - | 0.4760 | 47.60% |
| Aromatase binding | - | 0.7010 | 70.10% |
| PPAR gamma | - | 0.6084 | 60.84% |
| Honey bee toxicity | - | 0.8711 | 87.11% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 97.07% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.28% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.47% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.88% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.78% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.47% | 92.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.27% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.04% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.74% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.29% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.15% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.93% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.10% | 98.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.99% | 94.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.98% | 98.59% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.45% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.46% | 96.00% |
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 | 162891113 |
| LOTUS | LTS0178596 |
| wikiData | Q105200243 |