[2-[(E,3R,4R)-3,4-diacetyloxy-4-[(2S,3R)-3-methyloxiran-2-yl]but-1-enyl]-6-methoxyphenyl]methyl acetate
| Internal ID | 02dbdc54-b66b-405c-aeeb-608952e9f8c1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls |
| IUPAC Name | [2-[(E,3R,4R)-3,4-diacetyloxy-4-[(2S,3R)-3-methyloxiran-2-yl]but-1-enyl]-6-methoxyphenyl]methyl acetate |
| SMILES (Canonical) | CC1C(O1)C(C(C=CC2=C(C(=CC=C2)OC)COC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@H](O1)[C@@H]([C@@H](/C=C/C2=C(C(=CC=C2)OC)COC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C21H26O8/c1-12-20(27-12)21(29-15(4)24)19(28-14(3)23)10-9-16-7-6-8-18(25-5)17(16)11-26-13(2)22/h6-10,12,19-21H,11H2,1-5H3/b10-9+/t12-,19-,20+,21-/m1/s1 |
| InChI Key | GXKHYGXLUUHISS-UMXDMQBVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H26O8 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [2-[(E,3R,4R)-3,4-diacetyloxy-4-[(2S,3R)-3-methyloxiran-2-yl]but-1-enyl]-6-methoxyphenyl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f2bd8370-85c5-11ee-bc89-ed7d9e7e6ef1.jpg "2D Structure of [2-[(E,3R,4R)-3,4-diacetyloxy-4-[(2S,3R)-3-methyloxiran-2-yl]but-1-enyl]-6-methoxyphenyl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | + | 0.6483 | 64.83% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7061 | 70.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8626 | 86.26% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9544 | 95.44% |
| P-glycoprotein inhibitior | + | 0.7132 | 71.32% |
| P-glycoprotein substrate | - | 0.7191 | 71.91% |
| CYP3A4 substrate | + | 0.5894 | 58.94% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | - | 0.6369 | 63.69% |
| CYP2C9 inhibition | - | 0.8010 | 80.10% |
| CYP2C19 inhibition | - | 0.5153 | 51.53% |
| CYP2D6 inhibition | - | 0.9087 | 90.87% |
| CYP1A2 inhibition | - | 0.5476 | 54.76% |
| CYP2C8 inhibition | + | 0.5093 | 50.93% |
| CYP inhibitory promiscuity | - | 0.5899 | 58.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6420 | 64.20% |
| Eye corrosion | - | 0.9644 | 96.44% |
| Eye irritation | - | 0.8901 | 89.01% |
| Skin irritation | - | 0.7812 | 78.12% |
| Skin corrosion | - | 0.9750 | 97.50% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3982 | 39.82% |
| Micronuclear | - | 0.5582 | 55.82% |
| Hepatotoxicity | + | 0.5484 | 54.84% |
| skin sensitisation | - | 0.6553 | 65.53% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4609 | 46.09% |
| Acute Oral Toxicity (c) | III | 0.5207 | 52.07% |
| Estrogen receptor binding | + | 0.7009 | 70.09% |
| Androgen receptor binding | - | 0.6268 | 62.68% |
| Thyroid receptor binding | + | 0.6265 | 62.65% |
| Glucocorticoid receptor binding | + | 0.7732 | 77.32% |
| Aromatase binding | - | 0.5272 | 52.72% |
| PPAR gamma | + | 0.5370 | 53.70% |
| Honey bee toxicity | - | 0.7560 | 75.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 | 96.13% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.90% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.57% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.20% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.24% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.04% | 85.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.72% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.50% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.32% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.63% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.26% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.10% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.26% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.53% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11015005 |
| LOTUS | LTS0227949 |
| wikiData | Q105023146 |