(4-Hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate
| Internal ID | 88b5aea1-fa50-432b-91dd-77b7f2d288ab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate |
| SMILES (Canonical) | CC(C)C1=CCC2(C(CCC(C2C1)(C)OC(=O)C=CC3=CC=CC=C3)O)C |
| SMILES (Isomeric) | CC(C)C1=CCC2(C(CCC(C2C1)(C)OC(=O)C=CC3=CC=CC=C3)O)C |
| InChI | InChI=1S/C24H32O3/c1-17(2)19-12-14-23(3)20(16-19)24(4,15-13-21(23)25)27-22(26)11-10-18-8-6-5-7-9-18/h5-12,17,20-21,25H,13-16H2,1-4H3 |
| InChI Key | AMEXRSNEDWSVJH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O3 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.16 |
| H-Bond Acceptor | 3 |
| 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 | - | 0.6305 | 63.05% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8629 | 86.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9677 | 96.77% |
| P-glycoprotein inhibitior | + | 0.5904 | 59.04% |
| P-glycoprotein substrate | - | 0.7881 | 78.81% |
| CYP3A4 substrate | + | 0.6320 | 63.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.6349 | 63.49% |
| CYP2C9 inhibition | - | 0.6452 | 64.52% |
| CYP2C19 inhibition | + | 0.5840 | 58.40% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.7643 | 76.43% |
| CYP2C8 inhibition | + | 0.5459 | 54.59% |
| CYP inhibitory promiscuity | - | 0.8413 | 84.13% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9155 | 91.55% |
| Carcinogenicity (trinary) | Non-required | 0.5681 | 56.81% |
| Eye corrosion | - | 0.9963 | 99.63% |
| Eye irritation | - | 0.9723 | 97.23% |
| Skin irritation | + | 0.5697 | 56.97% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9071 | 90.71% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5166 | 51.66% |
| skin sensitisation | - | 0.5500 | 55.00% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6900 | 69.00% |
| Acute Oral Toxicity (c) | III | 0.7479 | 74.79% |
| Estrogen receptor binding | + | 0.6368 | 63.68% |
| Androgen receptor binding | + | 0.6733 | 67.33% |
| Thyroid receptor binding | + | 0.6879 | 68.79% |
| Glucocorticoid receptor binding | + | 0.6638 | 66.38% |
| Aromatase binding | + | 0.7347 | 73.47% |
| PPAR gamma | - | 0.6207 | 62.07% |
| Honey bee toxicity | - | 0.8336 | 83.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5545 | 55.45% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.89% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.96% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.64% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.33% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.93% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.38% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.47% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.72% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 88.56% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.19% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.98% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.87% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.15% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.95% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.80% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.44% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
| PubChem | 162874864 |
| LOTUS | LTS0042216 |
| wikiData | Q104914582 |