(4-Hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate
| Internal ID | 4e2ba8d4-bc8d-4e43-80af-ed72e7e2d3b0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate |
| SMILES (Canonical) | CC(C)C1=CC2C(CC1)(C(CCC2(C)OC(=O)C=CC3=CC=CC=C3)O)C |
| SMILES (Isomeric) | CC(C)C1=CC2C(CC1)(C(CCC2(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/h5-11,16-17,20-21,25H,12-15H2,1-4H3 |
| InChI Key | IHVHEWJJIVUKSI-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 | 5.00 |
| 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 | - | 0.6142 | 61.42% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8629 | 86.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9650 | 96.50% |
| P-glycoprotein inhibitior | + | 0.5934 | 59.34% |
| P-glycoprotein substrate | - | 0.8010 | 80.10% |
| CYP3A4 substrate | + | 0.6432 | 64.32% |
| 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 | + | 0.6220 | 62.20% |
| 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 | - | 0.9740 | 97.40% |
| Skin irritation | + | 0.5697 | 56.97% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9277 | 92.77% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5581 | 55.81% |
| skin sensitisation | - | 0.5500 | 55.00% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8721 | 87.21% |
| Acute Oral Toxicity (c) | III | 0.7479 | 74.79% |
| Estrogen receptor binding | + | 0.6732 | 67.32% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | + | 0.7479 | 74.79% |
| Glucocorticoid receptor binding | + | 0.6923 | 69.23% |
| Aromatase binding | + | 0.7146 | 71.46% |
| PPAR gamma | - | 0.5703 | 57.03% |
| Honey bee toxicity | - | 0.7850 | 78.50% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.36% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.67% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.84% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.93% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.55% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.49% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 89.90% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.23% | 94.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.17% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.36% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.27% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.92% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.56% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.23% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.84% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.04% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.76% | 96.47% |
| PubChem | 162965780 |
| LOTUS | LTS0216100 |
| wikiData | Q105113264 |