[(1R,2R)-1-[(3R)-2-hydroxy-2-methyl-3-(3-methylbut-2-enoyloxy)butanoyl]oxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 2,3-dimethyloxirane-2-carboxylate
| Internal ID | 50884980-df7c-497a-9426-35c63265d862 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | [(1R,2R)-1-[(3R)-2-hydroxy-2-methyl-3-(3-methylbut-2-enoyloxy)butanoyl]oxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC(C)C(C2=CC3=C(C(=C2)OC)OCO3)OC(=O)C(C)(C(C)OC(=O)C=C(C)C)O |
| SMILES (Isomeric) | CC1C(O1)(C)C(=O)O[C@H](C)[C@@H](C2=CC3=C(C(=C2)OC)OCO3)OC(=O)C(C)([C@@H](C)OC(=O)C=C(C)C)O |
| InChI | InChI=1S/C26H34O11/c1-13(2)9-20(27)35-15(4)25(6,30)23(28)36-21(14(3)34-24(29)26(7)16(5)37-26)17-10-18(31-8)22-19(11-17)32-12-33-22/h9-11,14-16,21,30H,12H2,1-8H3/t14-,15-,16?,21+,25?,26?/m1/s1 |
| InChI Key | KHOSWORLRDJCOJ-FSAVIJPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O11 |
| Molecular Weight | 522.50 g/mol |
| Exact Mass | 522.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(1R,2R)-1-[(3R)-2-hydroxy-2-methyl-3-(3-methylbut-2-enoyloxy)butanoyl]oxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/81ee8420-881b-11ee-bccb-5f9a136961f6.jpg "2D Structure of [(1R,2R)-1-[(3R)-2-hydroxy-2-methyl-3-(3-methylbut-2-enoyloxy)butanoyl]oxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 2,3-dimethyloxirane-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.6889 | 68.89% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7495 | 74.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9535 | 95.35% |
| P-glycoprotein inhibitior | + | 0.8091 | 80.91% |
| P-glycoprotein substrate | + | 0.6143 | 61.43% |
| CYP3A4 substrate | + | 0.6708 | 67.08% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | + | 0.8184 | 81.84% |
| CYP2C9 inhibition | + | 0.5692 | 56.92% |
| CYP2C19 inhibition | + | 0.6520 | 65.20% |
| CYP2D6 inhibition | - | 0.7683 | 76.83% |
| CYP1A2 inhibition | - | 0.5641 | 56.41% |
| CYP2C8 inhibition | + | 0.5441 | 54.41% |
| CYP inhibitory promiscuity | + | 0.5235 | 52.35% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.4200 | 42.00% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.8998 | 89.98% |
| Skin irritation | - | 0.7332 | 73.32% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4450 | 44.50% |
| Micronuclear | + | 0.6774 | 67.74% |
| Hepatotoxicity | - | 0.6593 | 65.93% |
| skin sensitisation | - | 0.6198 | 61.98% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4573 | 45.73% |
| Acute Oral Toxicity (c) | III | 0.4931 | 49.31% |
| Estrogen receptor binding | + | 0.8032 | 80.32% |
| Androgen receptor binding | + | 0.6595 | 65.95% |
| Thyroid receptor binding | + | 0.6000 | 60.00% |
| Glucocorticoid receptor binding | + | 0.8250 | 82.50% |
| Aromatase binding | + | 0.6095 | 60.95% |
| PPAR gamma | + | 0.7208 | 72.08% |
| Honey bee toxicity | - | 0.6529 | 65.29% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9740 | 97.40% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.68% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.51% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.87% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.65% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.28% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.18% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.05% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.54% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.25% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.58% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.49% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.47% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.04% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.87% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.60% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.82% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.55% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.44% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.37% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.69% | 94.73% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.27% | 91.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.26% | 98.75% |
| PubChem | 162817007 |
| LOTUS | LTS0035907 |
| wikiData | Q105141265 |