3-(4-Ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl)-2-methylprop-2-enoic acid
| Internal ID | b76b4f70-0160-4a2e-a807-97b9c2f8e3ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 3-(4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl)-2-methylprop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O2/c1-6-24(14-18(5)23(25)26)20(19-10-8-7-9-11-19)13-16(3)21-15(2)12-17(4)22(21)24/h7-11,13-15,17,20-22H,6,12H2,1-5H3,(H,25,26) |
| InChI Key | NZZHSJZMHIQBPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O2 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.07 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8428 | 84.28% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Plasma membrane | 0.5457 | 54.57% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8861 | 88.61% |
| OATP1B3 inhibitior | + | 0.8885 | 88.85% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7484 | 74.84% |
| P-glycoprotein inhibitior | - | 0.5799 | 57.99% |
| P-glycoprotein substrate | - | 0.7168 | 71.68% |
| CYP3A4 substrate | + | 0.5517 | 55.17% |
| CYP2C9 substrate | - | 0.6265 | 62.65% |
| CYP2D6 substrate | - | 0.8956 | 89.56% |
| CYP3A4 inhibition | - | 0.8981 | 89.81% |
| CYP2C9 inhibition | - | 0.6233 | 62.33% |
| CYP2C19 inhibition | - | 0.5584 | 55.84% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.7840 | 78.40% |
| CYP2C8 inhibition | + | 0.5465 | 54.65% |
| CYP inhibitory promiscuity | + | 0.6604 | 66.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7213 | 72.13% |
| Carcinogenicity (trinary) | Non-required | 0.5040 | 50.40% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9495 | 94.95% |
| Skin irritation | - | 0.6526 | 65.26% |
| Skin corrosion | - | 0.9623 | 96.23% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8258 | 82.58% |
| Micronuclear | - | 0.7641 | 76.41% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | + | 0.5982 | 59.82% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6861 | 68.61% |
| Acute Oral Toxicity (c) | III | 0.7087 | 70.87% |
| Estrogen receptor binding | + | 0.6799 | 67.99% |
| Androgen receptor binding | + | 0.7726 | 77.26% |
| Thyroid receptor binding | + | 0.6075 | 60.75% |
| Glucocorticoid receptor binding | + | 0.6154 | 61.54% |
| Aromatase binding | + | 0.7319 | 73.19% |
| PPAR gamma | + | 0.6858 | 68.58% |
| Honey bee toxicity | - | 0.9202 | 92.02% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.53% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.94% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.32% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.90% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.60% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.35% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.32% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.92% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73074655 |
| LOTUS | LTS0129933 |
| wikiData | Q105188529 |