2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
| Internal ID | 54ecd587-c791-44fa-94ca-2c9280bbf54b |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23NO6/c1-3-4-5-15-17-10(6-11(27-15)8-16(23)24)7-12-18(20(17)26)14(22)9-13(21-2)19(12)25/h7,9,11,15,21,26H,3-6,8H2,1-2H3,(H,23,24)/t11-,15-/m1/s1 |
| InChI Key | UVKXAYFDXPIGGT-IAQYHMDHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H23NO6 |
| Molecular Weight | 373.40 g/mol |
| Exact Mass | 373.15253745 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c340e490-8643-11ee-9963-2d257ac3a15a.jpg "2D Structure of 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9103 | 91.03% |
| Caco-2 | - | 0.6470 | 64.70% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5818 | 58.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8138 | 81.38% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6685 | 66.85% |
| P-glycoprotein inhibitior | - | 0.6634 | 66.34% |
| P-glycoprotein substrate | + | 0.6488 | 64.88% |
| CYP3A4 substrate | + | 0.6068 | 60.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | + | 0.6477 | 64.77% |
| CYP2C9 inhibition | - | 0.7822 | 78.22% |
| CYP2C19 inhibition | - | 0.6669 | 66.69% |
| CYP2D6 inhibition | - | 0.7693 | 76.93% |
| CYP1A2 inhibition | - | 0.5297 | 52.97% |
| CYP2C8 inhibition | + | 0.4728 | 47.28% |
| CYP inhibitory promiscuity | + | 0.5260 | 52.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6088 | 60.88% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9050 | 90.50% |
| Skin irritation | - | 0.7785 | 77.85% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.5744 | 57.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4623 | 46.23% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5678 | 56.78% |
| skin sensitisation | - | 0.8475 | 84.75% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7388 | 73.88% |
| Acute Oral Toxicity (c) | III | 0.5290 | 52.90% |
| Estrogen receptor binding | + | 0.5709 | 57.09% |
| Androgen receptor binding | + | 0.6857 | 68.57% |
| Thyroid receptor binding | - | 0.6443 | 64.43% |
| Glucocorticoid receptor binding | + | 0.7616 | 76.16% |
| Aromatase binding | - | 0.5714 | 57.14% |
| PPAR gamma | + | 0.7295 | 72.95% |
| Honey bee toxicity | - | 0.9388 | 93.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9606 | 96.06% |
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 | 99.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.71% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.14% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.35% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.02% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.02% | 96.38% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.64% | 95.62% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.64% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.53% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.46% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.53% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.01% | 96.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.03% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.84% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.52% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.01% | 95.89% |
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 | 10044858 |
| LOTUS | LTS0020957 |
| wikiData | Q105279934 |