1-[3-[(1S,2R)-1-[4,6-dihydroxy-7-(3-methylbutanoyl)-1-benzofuran-2-yl]-2,3-dihydroxypropyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
| Internal ID | 9a492a52-cf77-4e79-8c47-c434863f50ab |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[3-[(1S,2R)-1-[4,6-dihydroxy-7-(3-methylbutanoyl)-1-benzofuran-2-yl]-2,3-dihydroxypropyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=C(C=C(C(=C1O)C(C2=CC3=C(O2)C(=C(C=C3O)O)C(=O)CC(C)C)C(CO)O)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C(C=C(C(=C1O)[C@H](C2=CC3=C(O2)C(=C(C=C3O)O)C(=O)CC(C)C)[C@H](CO)O)O)O |
| InChI | InChI=1S/C27H32O10/c1-11(2)5-15(30)22-17(32)9-19(34)25(26(22)36)24(20(35)10-28)21-7-13-14(29)8-18(33)23(27(13)37-21)16(31)6-12(3)4/h7-9,11-12,20,24,28-29,32-36H,5-6,10H2,1-4H3/t20-,24-/m0/s1 |
| InChI Key | IDYGAWXKXFSIGF-RDPSFJRHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H32O10 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 1-[3-[(1S,2R)-1-[4,6-dihydroxy-7-(3-methylbutanoyl)-1-benzofuran-2-yl]-2,3-dihydroxypropyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one](https://plantaedb.com/storage/docs/compounds/2023/07/lysidicin-i.jpg "2D Structure of 1-[3-[(1S,2R)-1-[4,6-dihydroxy-7-(3-methylbutanoyl)-1-benzofuran-2-yl]-2,3-dihydroxypropyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9173 | 91.73% |
| Caco-2 | - | 0.8493 | 84.93% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6092 | 60.92% |
| OATP2B1 inhibitior | - | 0.5629 | 56.29% |
| OATP1B1 inhibitior | + | 0.7637 | 76.37% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6077 | 60.77% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5404 | 54.04% |
| CYP3A4 substrate | + | 0.5364 | 53.64% |
| CYP2C9 substrate | + | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.8273 | 82.73% |
| CYP3A4 inhibition | - | 0.8498 | 84.98% |
| CYP2C9 inhibition | - | 0.6734 | 67.34% |
| CYP2C19 inhibition | - | 0.7986 | 79.86% |
| CYP2D6 inhibition | - | 0.8727 | 87.27% |
| CYP1A2 inhibition | + | 0.6160 | 61.60% |
| CYP2C8 inhibition | - | 0.7519 | 75.19% |
| CYP inhibitory promiscuity | - | 0.7539 | 75.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5967 | 59.67% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8580 | 85.80% |
| Skin irritation | - | 0.8025 | 80.25% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4261 | 42.61% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5551 | 55.51% |
| skin sensitisation | - | 0.7847 | 78.47% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8839 | 88.39% |
| Acute Oral Toxicity (c) | III | 0.6028 | 60.28% |
| Estrogen receptor binding | + | 0.8320 | 83.20% |
| Androgen receptor binding | + | 0.7686 | 76.86% |
| Thyroid receptor binding | - | 0.4922 | 49.22% |
| Glucocorticoid receptor binding | + | 0.7683 | 76.83% |
| Aromatase binding | + | 0.6105 | 61.05% |
| PPAR gamma | + | 0.5882 | 58.82% |
| Honey bee toxicity | - | 0.9169 | 91.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9509 | 95.09% |
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 | 99.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.45% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.17% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.42% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.36% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.89% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.36% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.52% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.23% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.19% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.49% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.87% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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