methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate
| Internal ID | d5c12e32-edb9-4afe-adc9-a2898f9077b2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate |
| SMILES (Canonical) | CC1=CCC2C(CCCC2(C1CC3=C(C=CC(=C3)C(=O)OC)O)C)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@H]1CC3=C(C=CC(=C3)C(=O)OC)O)(CCCC2(C)C)C |
| InChI | InChI=1S/C23H32O3/c1-15-7-10-20-22(2,3)11-6-12-23(20,4)18(15)14-17-13-16(21(25)26-5)8-9-19(17)24/h7-9,13,18,20,24H,6,10-12,14H2,1-5H3/t18-,20-,23+/m0/s1 |
| InChI Key | ABUPJXVKVVYCOX-GREBRCKQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H32O3 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/4f3149b0-80ea-11ee-8c5c-290242ceabb1.jpg "2D Structure of methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7635 | 76.35% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8760 | 87.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8667 | 86.67% |
| OATP1B3 inhibitior | + | 0.8413 | 84.13% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7739 | 77.39% |
| P-glycoprotein inhibitior | - | 0.5346 | 53.46% |
| P-glycoprotein substrate | - | 0.7469 | 74.69% |
| CYP3A4 substrate | + | 0.6404 | 64.04% |
| CYP2C9 substrate | - | 0.8125 | 81.25% |
| CYP2D6 substrate | - | 0.8143 | 81.43% |
| CYP3A4 inhibition | - | 0.6727 | 67.27% |
| CYP2C9 inhibition | + | 0.6367 | 63.67% |
| CYP2C19 inhibition | + | 0.6497 | 64.97% |
| CYP2D6 inhibition | - | 0.9099 | 90.99% |
| CYP1A2 inhibition | + | 0.5253 | 52.53% |
| CYP2C8 inhibition | + | 0.8176 | 81.76% |
| CYP inhibitory promiscuity | - | 0.6259 | 62.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8775 | 87.75% |
| Carcinogenicity (trinary) | Non-required | 0.6241 | 62.41% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9295 | 92.95% |
| Skin irritation | - | 0.7314 | 73.14% |
| Skin corrosion | - | 0.9795 | 97.95% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8991 | 89.91% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5851 | 58.51% |
| skin sensitisation | - | 0.7099 | 70.99% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6693 | 66.93% |
| Acute Oral Toxicity (c) | III | 0.5808 | 58.08% |
| Estrogen receptor binding | + | 0.7864 | 78.64% |
| Androgen receptor binding | + | 0.5966 | 59.66% |
| Thyroid receptor binding | + | 0.7799 | 77.99% |
| Glucocorticoid receptor binding | + | 0.7385 | 73.85% |
| Aromatase binding | + | 0.7457 | 74.57% |
| PPAR gamma | + | 0.6421 | 64.21% |
| Honey bee toxicity | - | 0.9021 | 90.21% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| 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 | 99.20% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.47% | 93.99% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.37% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.98% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.93% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.73% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.55% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.59% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.96% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.90% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.69% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.38% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.04% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.91% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.43% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.43% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.15% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.11% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 15819462 |
| LOTUS | LTS0021935 |
| wikiData | Q104908879 |