[(1S,4R,4aR,7S,8aR)-7-hydroperoxy-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate
| Internal ID | 35c10cc6-6698-4026-8cf9-d873efc18e61 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,4R,4aR,7S,8aR)-7-hydroperoxy-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O5/c1-17(2)24(29-27)15-14-22(3)19(16-24)23(4,13-12-20(22)25)28-21(26)11-10-18-8-6-5-7-9-18/h5-11,14-15,17,19-20,25,27H,12-13,16H2,1-4H3/b11-10+/t19-,20-,22-,23+,24+/m1/s1 |
| InChI Key | KOEMDAUUEQWERD-HZOBXIKJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,4aR,7S,8aR)-7-hydroperoxy-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/bf72a350-861d-11ee-aee9-6f5c916bbfec.jpg "2D Structure of [(1S,4R,4aR,7S,8aR)-7-hydroperoxy-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.6141 | 61.41% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7846 | 78.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9046 | 90.46% |
| OATP1B3 inhibitior | + | 0.8816 | 88.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | + | 0.9337 | 93.37% |
| P-glycoprotein inhibitior | + | 0.5714 | 57.14% |
| P-glycoprotein substrate | - | 0.6587 | 65.87% |
| CYP3A4 substrate | + | 0.6392 | 63.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.5914 | 59.14% |
| CYP2C9 inhibition | - | 0.8311 | 83.11% |
| CYP2C19 inhibition | - | 0.7919 | 79.19% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.7232 | 72.32% |
| CYP2C8 inhibition | + | 0.6284 | 62.84% |
| CYP inhibitory promiscuity | - | 0.8928 | 89.28% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.8155 | 81.55% |
| Carcinogenicity (trinary) | Non-required | 0.6507 | 65.07% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9651 | 96.51% |
| Skin irritation | - | 0.5256 | 52.56% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.7324 | 73.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8254 | 82.54% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5666 | 56.66% |
| skin sensitisation | - | 0.7106 | 71.06% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6454 | 64.54% |
| Acute Oral Toxicity (c) | III | 0.6812 | 68.12% |
| Estrogen receptor binding | + | 0.8282 | 82.82% |
| Androgen receptor binding | + | 0.7037 | 70.37% |
| Thyroid receptor binding | + | 0.7722 | 77.22% |
| Glucocorticoid receptor binding | + | 0.7525 | 75.25% |
| Aromatase binding | + | 0.7232 | 72.32% |
| PPAR gamma | + | 0.5608 | 56.08% |
| Honey bee toxicity | - | 0.8558 | 85.58% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.28% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.06% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.32% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.63% | 96.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.34% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.68% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.58% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.50% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.95% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.40% | 93.99% |
| CHEMBL5028 | O14672 | ADAM10 | 87.14% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.03% | 91.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.87% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.94% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.12% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.58% | 94.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.10% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.27% | 91.07% |
| PubChem | 163186695 |
| LOTUS | LTS0005871 |
| wikiData | Q105143770 |