methyl 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4,5-dihydroxybenzoate
| Internal ID | 375e1a75-3cca-4380-98e9-44974c67d9d5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | methyl 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4,5-dihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O4/c1-14-7-6-8-19-22(14,3)10-9-15(2)23(19,4)13-17-11-16(21(26)27-5)12-18(24)20(17)25/h7,11-12,15,19,24-25H,6,8-10,13H2,1-5H3/t15-,19+,22-,23+/m0/s1 |
| InChI Key | VXQUGYOYJDITTO-KNSMUJDWSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| BDBM50446564 |
![2D Structure of methyl 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4,5-dihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6ef0c9b0-871d-11ee-af75-479798c2f126.jpg "2D Structure of methyl 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4,5-dihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.7334 | 73.34% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8253 | 82.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8333 | 83.33% |
| OATP1B3 inhibitior | - | 0.2180 | 21.80% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8065 | 80.65% |
| P-glycoprotein inhibitior | - | 0.4382 | 43.82% |
| P-glycoprotein substrate | - | 0.8283 | 82.83% |
| CYP3A4 substrate | + | 0.6492 | 64.92% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8213 | 82.13% |
| CYP3A4 inhibition | - | 0.7623 | 76.23% |
| CYP2C9 inhibition | - | 0.6096 | 60.96% |
| CYP2C19 inhibition | + | 0.5051 | 50.51% |
| CYP2D6 inhibition | - | 0.8886 | 88.86% |
| CYP1A2 inhibition | + | 0.7057 | 70.57% |
| CYP2C8 inhibition | + | 0.7109 | 71.09% |
| CYP inhibitory promiscuity | - | 0.7498 | 74.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9263 | 92.63% |
| Carcinogenicity (trinary) | Non-required | 0.6667 | 66.67% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.8578 | 85.78% |
| Skin irritation | - | 0.6491 | 64.91% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.7466 | 74.66% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9013 | 90.13% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6351 | 63.51% |
| skin sensitisation | - | 0.7861 | 78.61% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7724 | 77.24% |
| Acute Oral Toxicity (c) | III | 0.4517 | 45.17% |
| Estrogen receptor binding | + | 0.7084 | 70.84% |
| Androgen receptor binding | + | 0.6546 | 65.46% |
| Thyroid receptor binding | + | 0.7845 | 78.45% |
| Glucocorticoid receptor binding | + | 0.8168 | 81.68% |
| Aromatase binding | + | 0.8238 | 82.38% |
| PPAR gamma | + | 0.6376 | 63.76% |
| Honey bee toxicity | - | 0.9016 | 90.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 | 99.44% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.07% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.81% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.77% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.91% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.66% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.14% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.42% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.40% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.27% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.19% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.05% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.88% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.72% | 94.42% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.40% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.40% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.19% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.16% | 94.00% |
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 | 10714343 |
| LOTUS | LTS0227221 |
| wikiData | Q105298699 |