[(2S,3S)-4-[5-chloro-3-[(E,3S)-3-methylpent-1-enyl]-6,8-dioxo-6aH-furo[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl] (2R)-2-methoxy-2-phenylacetate
| Internal ID | 0ab53dd6-73a3-4894-9859-2010027b9aaa |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | [(2S,3S)-4-[5-chloro-3-[(E,3S)-3-methylpent-1-enyl]-6,8-dioxo-6aH-furo[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl] (2R)-2-methoxy-2-phenylacetate |
| SMILES (Canonical) | CCC(C)C=CC1=CC2=C(C(=O)C3C(=C(C(=O)O3)C(=O)C(C)C(C)OC(=O)C(C4=CC=CC=C4)OC)C2=CO1)Cl |
| SMILES (Isomeric) | CC[C@H](C)/C=C/C1=CC2=C(C(=O)C3C(=C(C(=O)O3)C(=O)[C@@H](C)[C@H](C)OC(=O)[C@@H](C4=CC=CC=C4)OC)C2=CO1)Cl |
| InChI | InChI=1S/C31H31ClO8/c1-6-16(2)12-13-20-14-21-22(15-38-20)23-24(30(35)40-29(23)27(34)25(21)32)26(33)17(3)18(4)39-31(36)28(37-5)19-10-8-7-9-11-19/h7-18,28-29H,6H2,1-5H3/b13-12+/t16-,17-,18-,28+,29?/m0/s1 |
| InChI Key | AHNBTXOECDZQFQ-SYJSAGKOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H31ClO8 |
| Molecular Weight | 567.00 g/mol |
| Exact Mass | 566.1707456 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(2S,3S)-4-[5-chloro-3-[(E,3S)-3-methylpent-1-enyl]-6,8-dioxo-6aH-furo[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl] (2R)-2-methoxy-2-phenylacetate](https://plantaedb.com/storage/docs/compounds/2023/11/9c6464f0-8634-11ee-94b4-2fba88ea2b8a.jpg "2D Structure of [(2S,3S)-4-[5-chloro-3-[(E,3S)-3-methylpent-1-enyl]-6,8-dioxo-6aH-furo[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl] (2R)-2-methoxy-2-phenylacetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | - | 0.7049 | 70.49% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5259 | 52.59% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.7803 | 78.03% |
| OATP1B3 inhibitior | + | 0.8908 | 89.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9731 | 97.31% |
| P-glycoprotein inhibitior | + | 0.8886 | 88.86% |
| P-glycoprotein substrate | + | 0.5449 | 54.49% |
| CYP3A4 substrate | + | 0.6940 | 69.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8913 | 89.13% |
| CYP3A4 inhibition | + | 0.6626 | 66.26% |
| CYP2C9 inhibition | - | 0.5585 | 55.85% |
| CYP2C19 inhibition | + | 0.5486 | 54.86% |
| CYP2D6 inhibition | - | 0.8298 | 82.98% |
| CYP1A2 inhibition | - | 0.6724 | 67.24% |
| CYP2C8 inhibition | + | 0.7019 | 70.19% |
| CYP inhibitory promiscuity | + | 0.8101 | 81.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8719 | 87.19% |
| Carcinogenicity (trinary) | Danger | 0.6961 | 69.61% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.9330 | 93.30% |
| Skin irritation | - | 0.7509 | 75.09% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8528 | 85.28% |
| Micronuclear | - | 0.5126 | 51.26% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.7622 | 76.22% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6249 | 62.49% |
| Acute Oral Toxicity (c) | III | 0.4886 | 48.86% |
| Estrogen receptor binding | + | 0.8304 | 83.04% |
| Androgen receptor binding | + | 0.8315 | 83.15% |
| Thyroid receptor binding | + | 0.6138 | 61.38% |
| Glucocorticoid receptor binding | + | 0.8478 | 84.78% |
| Aromatase binding | - | 0.5255 | 52.55% |
| PPAR gamma | + | 0.7574 | 75.74% |
| Honey bee toxicity | - | 0.7059 | 70.59% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.45% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.16% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.23% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.08% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.24% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.96% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.83% | 95.50% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.85% | 97.78% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.32% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.40% | 96.47% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.18% | 94.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.06% | 91.49% |
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 | 162820227 |
| LOTUS | LTS0211161 |
| wikiData | Q104912342 |