[(1R)-1-[(2S)-1'-(hydroxymethyl)-4-methoxy-3'-methyl-3,5'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,3-diene]-5-yl]-3-methylbutyl] acetate
| Internal ID | e66aefde-7864-4abd-a316-d6f18bbe3239 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | [(1R)-1-[(2S)-1'-(hydroxymethyl)-4-methoxy-3'-methyl-3,5'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,3-diene]-5-yl]-3-methylbutyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O7/c1-12(2)8-18(29-14(4)25)16-6-7-17-20(21(16)28-5)22(27)23(30-17)15(11-24)9-13(3)10-19(23)26/h6-7,9-10,12,18,24H,8,11H2,1-5H3/t18-,23+/m1/s1 |
| InChI Key | CQBZGPJDYMTTCO-JPYJTQIMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O7 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1R)-1-[(2S)-1'-(hydroxymethyl)-4-methoxy-3'-methyl-3,5'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,3-diene]-5-yl]-3-methylbutyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e23a4800-85a1-11ee-9166-99a7e67b204d.jpg "2D Structure of [(1R)-1-[(2S)-1'-(hydroxymethyl)-4-methoxy-3'-methyl-3,5'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,3-diene]-5-yl]-3-methylbutyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.5092 | 50.92% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7551 | 75.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.8648 | 86.48% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8602 | 86.02% |
| P-glycoprotein inhibitior | + | 0.6750 | 67.50% |
| P-glycoprotein substrate | - | 0.5626 | 56.26% |
| CYP3A4 substrate | + | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | + | 0.6035 | 60.35% |
| CYP2C9 inhibition | + | 0.6988 | 69.88% |
| CYP2C19 inhibition | + | 0.5539 | 55.39% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | + | 0.5209 | 52.09% |
| CYP2C8 inhibition | + | 0.4621 | 46.21% |
| CYP inhibitory promiscuity | + | 0.6167 | 61.67% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.4642 | 46.42% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8556 | 85.56% |
| Skin irritation | - | 0.7950 | 79.50% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6290 | 62.90% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6574 | 65.74% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7521 | 75.21% |
| Acute Oral Toxicity (c) | III | 0.4599 | 45.99% |
| Estrogen receptor binding | + | 0.7968 | 79.68% |
| Androgen receptor binding | + | 0.6846 | 68.46% |
| Thyroid receptor binding | + | 0.5883 | 58.83% |
| Glucocorticoid receptor binding | + | 0.8784 | 87.84% |
| Aromatase binding | + | 0.6103 | 61.03% |
| PPAR gamma | + | 0.7564 | 75.64% |
| Honey bee toxicity | - | 0.7777 | 77.77% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9786 | 97.86% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.60% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.04% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.96% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.20% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.00% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.73% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.72% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.40% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.10% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.68% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.52% | 93.56% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.26% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162960336 |
| LOTUS | LTS0004851 |
| wikiData | Q104967901 |