(3,4-Dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate
| Internal ID | bada90f2-b137-4c9a-be94-69cd69bd675c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O4/c1-16(2)18-12-13-23(3)20(14-18)24(4,15-19(25)22(23)27)28-21(26)11-10-17-8-6-5-7-9-17/h5-11,14,16,19-20,22,25,27H,12-13,15H2,1-4H3 |
| InChI Key | DRNUHBXXLRKSBG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.6293 | 62.93% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7920 | 79.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8772 | 87.72% |
| OATP1B3 inhibitior | - | 0.2467 | 24.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | + | 0.9335 | 93.35% |
| P-glycoprotein inhibitior | - | 0.5239 | 52.39% |
| P-glycoprotein substrate | - | 0.7342 | 73.42% |
| CYP3A4 substrate | + | 0.6359 | 63.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8742 | 87.42% |
| CYP3A4 inhibition | - | 0.7912 | 79.12% |
| CYP2C9 inhibition | - | 0.6904 | 69.04% |
| CYP2C19 inhibition | - | 0.5894 | 58.94% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.5539 | 55.39% |
| CYP2C8 inhibition | + | 0.5051 | 50.51% |
| CYP inhibitory promiscuity | - | 0.9243 | 92.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.6048 | 60.48% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9706 | 97.06% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8860 | 88.60% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6278 | 62.78% |
| skin sensitisation | - | 0.6563 | 65.63% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8586 | 85.86% |
| Acute Oral Toxicity (c) | I | 0.3644 | 36.44% |
| Estrogen receptor binding | + | 0.6574 | 65.74% |
| Androgen receptor binding | + | 0.7003 | 70.03% |
| Thyroid receptor binding | + | 0.6657 | 66.57% |
| Glucocorticoid receptor binding | + | 0.7049 | 70.49% |
| Aromatase binding | + | 0.6990 | 69.90% |
| PPAR gamma | - | 0.5462 | 54.62% |
| Honey bee toxicity | - | 0.7783 | 77.83% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 97.66% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.06% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.70% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.10% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.56% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.46% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.48% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.06% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 88.46% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.77% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.00% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.91% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.47% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.99% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.94% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.18% | 90.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.95% | 94.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.39% | 91.07% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.24% | 93.99% |
| PubChem | 162951686 |
| LOTUS | LTS0264935 |
| wikiData | Q104987538 |