(2R)-2-[(3aR,7aR)-3-Methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydroisobenzofuran-4-yl]propanoic acid
| Internal ID | a3d705f9-e5f7-4f6d-882a-086ca5deefb2 |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | 2-[3-methoxy-5-(1,3,3-trimethylcyclohexyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid |
| SMILES (Canonical) | CC(C1=C(CCC2C1C(OC2)OC)C3(CCCC(C3)(C)C)C)C(=O)O |
| SMILES (Isomeric) | CC(C1=C(CCC2C1C(OC2)OC)C3(CCCC(C3)(C)C)C)C(=O)O |
| InChI | InChI=1S/C21H34O4/c1-13(18(22)23)16-15(21(4)10-6-9-20(2,3)12-21)8-7-14-11-25-19(24-5)17(14)16/h13-14,17,19H,6-12H2,1-5H3,(H,22,23) |
| InChI Key | ZACQAWRFBSMZEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O4 |
| Molecular Weight | 350.50 g/mol |
| Exact Mass | 350.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(3aR,7aR)-3-Methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydroisobenzofuran-4-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f909a3b0-8601-11ee-bea4-03e93eb1f618.jpg "2D Structure of (2R)-2-[(3aR,7aR)-3-Methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydroisobenzofuran-4-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7813 | 78.13% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7759 | 77.59% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8764 | 87.64% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7735 | 77.35% |
| P-glycoprotein inhibitior | - | 0.6802 | 68.02% |
| P-glycoprotein substrate | - | 0.7531 | 75.31% |
| CYP3A4 substrate | + | 0.6282 | 62.82% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | - | 0.5703 | 57.03% |
| CYP2C9 inhibition | - | 0.6276 | 62.76% |
| CYP2C19 inhibition | - | 0.7025 | 70.25% |
| CYP2D6 inhibition | - | 0.9010 | 90.10% |
| CYP1A2 inhibition | - | 0.6910 | 69.10% |
| CYP2C8 inhibition | - | 0.7233 | 72.33% |
| CYP inhibitory promiscuity | - | 0.7544 | 75.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.7813 | 78.13% |
| Skin irritation | - | 0.7078 | 70.78% |
| Skin corrosion | - | 0.9601 | 96.01% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4822 | 48.22% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5144 | 51.44% |
| skin sensitisation | - | 0.7974 | 79.74% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7233 | 72.33% |
| Acute Oral Toxicity (c) | III | 0.5434 | 54.34% |
| Estrogen receptor binding | + | 0.6302 | 63.02% |
| Androgen receptor binding | + | 0.7467 | 74.67% |
| Thyroid receptor binding | + | 0.6450 | 64.50% |
| Glucocorticoid receptor binding | + | 0.5702 | 57.02% |
| Aromatase binding | - | 0.6244 | 62.44% |
| PPAR gamma | + | 0.6259 | 62.59% |
| Honey bee toxicity | - | 0.8548 | 85.48% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.37% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.33% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.70% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.93% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.58% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.36% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.35% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.90% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.51% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.77% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.20% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.94% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.52% | 97.09% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.13% | 95.00% |
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 | 73081155 |
| LOTUS | LTS0240809 |
| wikiData | Q105369762 |