(E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoic acid
| Internal ID | 9b1febe2-83e9-4598-b47d-11644616ecb5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O3/c1-2-3-4-11-21-18(16-17-9-5-7-12-20(17)21)14-15-19(23)10-6-8-13-22(24)25/h5,7,14-15,17,19-20,23H,2-4,6,8-13,16H2,1H3,(H,24,25)/b15-14+ |
| InChI Key | GIENRQRTOYZLRR-CCEZHUSRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | - | 0.6401 | 64.01% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5369 | 53.69% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8354 | 83.54% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6820 | 68.20% |
| BSEP inhibitior | + | 0.7203 | 72.03% |
| P-glycoprotein inhibitior | - | 0.5903 | 59.03% |
| P-glycoprotein substrate | - | 0.5798 | 57.98% |
| CYP3A4 substrate | + | 0.5686 | 56.86% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.8323 | 83.23% |
| CYP2C9 inhibition | - | 0.9294 | 92.94% |
| CYP2C19 inhibition | - | 0.8874 | 88.74% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.7241 | 72.41% |
| CYP2C8 inhibition | - | 0.6159 | 61.59% |
| CYP inhibitory promiscuity | - | 0.7009 | 70.09% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6007 | 60.07% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9104 | 91.04% |
| Skin irritation | - | 0.5485 | 54.85% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.8681 | 86.81% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6470 | 64.70% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.5548 | 55.48% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7152 | 71.52% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7272 | 72.72% |
| Acute Oral Toxicity (c) | IV | 0.4069 | 40.69% |
| Estrogen receptor binding | + | 0.7878 | 78.78% |
| Androgen receptor binding | + | 0.5199 | 51.99% |
| Thyroid receptor binding | + | 0.6067 | 60.67% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7476 | 74.76% |
| PPAR gamma | + | 0.5760 | 57.60% |
| Honey bee toxicity | - | 0.9323 | 93.23% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5235 | 52.35% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 97.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.90% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.26% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.65% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.94% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.78% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.52% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.29% | 96.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.08% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.14% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.70% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.18% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.15% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.60% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.15% | 94.45% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 81.03% | 98.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.88% | 96.37% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.43% | 96.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.17% | 94.73% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.12% | 95.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.01% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10497796 |
| LOTUS | LTS0160451 |
| wikiData | Q105008913 |