2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid
| Internal ID | fdfe730a-9408-4a53-9606-83dd40779363 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O3/c1-13(2)14(3)6-7-15(4)17-8-9-18-16(12-20(23)24)19(22)10-11-21(17,18)5/h6-7,13-15,17H,8-12H2,1-5H3,(H,23,24) |
| InChI Key | ISAZHEJNKGHHAA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-1-56-dimethylhept-3-en-2-yl-7a-methyl-5-oxo-2367-tetrahydro-1h-inden-4-ylacetic-acid.jpg "2D Structure of 2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.7392 | 73.92% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8169 | 81.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8477 | 84.77% |
| OATP1B3 inhibitior | + | 0.9223 | 92.23% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5844 | 58.44% |
| P-glycoprotein inhibitior | - | 0.6147 | 61.47% |
| P-glycoprotein substrate | - | 0.8850 | 88.50% |
| CYP3A4 substrate | + | 0.5909 | 59.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9133 | 91.33% |
| CYP3A4 inhibition | - | 0.8549 | 85.49% |
| CYP2C9 inhibition | - | 0.9206 | 92.06% |
| CYP2C19 inhibition | - | 0.9520 | 95.20% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.9460 | 94.60% |
| CYP2C8 inhibition | - | 0.8372 | 83.72% |
| CYP inhibitory promiscuity | - | 0.9392 | 93.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6269 | 62.69% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9542 | 95.42% |
| Skin irritation | + | 0.7223 | 72.23% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5395 | 53.95% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5214 | 52.14% |
| skin sensitisation | + | 0.5388 | 53.88% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8103 | 81.03% |
| Acute Oral Toxicity (c) | III | 0.6782 | 67.82% |
| Estrogen receptor binding | - | 0.5342 | 53.42% |
| Androgen receptor binding | - | 0.5617 | 56.17% |
| Thyroid receptor binding | + | 0.6495 | 64.95% |
| Glucocorticoid receptor binding | - | 0.5080 | 50.80% |
| Aromatase binding | - | 0.6174 | 61.74% |
| PPAR gamma | + | 0.6742 | 67.42% |
| Honey bee toxicity | - | 0.9102 | 91.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.20% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.18% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.99% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.60% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.83% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.77% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.58% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.47% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.41% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.38% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.64% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.36% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.26% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.12% | 82.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.27% | 99.17% |
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 | 162852943 |
| LOTUS | LTS0161688 |
| wikiData | Q104169066 |