2-[(1R,3R)-10-hydroxy-7-(methylamino)-1-(3-methylbutyl)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
| Internal ID | 7ce65379-9708-4324-96a6-f73c662ba10f |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | 2-[(1R,3R)-10-hydroxy-7-(methylamino)-1-(3-methylbutyl)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H25NO6/c1-10(2)4-5-16-18-11(6-12(28-16)8-17(24)25)7-13-19(21(18)27)15(23)9-14(22-3)20(13)26/h7,9-10,12,16,22,27H,4-6,8H2,1-3H3,(H,24,25)/t12-,16-/m1/s1 |
| InChI Key | YZPYNXBZDGBRSG-MLGOLLRUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H25NO6 |
| Molecular Weight | 387.40 g/mol |
| Exact Mass | 387.16818752 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,3R)-10-hydroxy-7-(methylamino)-1-(3-methylbutyl)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/59ecba90-80ea-11ee-a1ab-5f2773a44365.jpg "2D Structure of 2-[(1R,3R)-10-hydroxy-7-(methylamino)-1-(3-methylbutyl)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9041 | 90.41% |
| Caco-2 | - | 0.5981 | 59.81% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6617 | 66.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5405 | 54.05% |
| P-glycoprotein inhibitior | - | 0.6403 | 64.03% |
| P-glycoprotein substrate | + | 0.6465 | 64.65% |
| CYP3A4 substrate | + | 0.6168 | 61.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | + | 0.5379 | 53.79% |
| CYP2C9 inhibition | - | 0.7834 | 78.34% |
| CYP2C19 inhibition | - | 0.7073 | 70.73% |
| CYP2D6 inhibition | - | 0.7683 | 76.83% |
| CYP1A2 inhibition | - | 0.5462 | 54.62% |
| CYP2C8 inhibition | - | 0.7198 | 71.98% |
| CYP inhibitory promiscuity | - | 0.5807 | 58.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5982 | 59.82% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | - | 0.7845 | 78.45% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.5044 | 50.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5357 | 53.57% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8803 | 88.03% |
| Acute Oral Toxicity (c) | III | 0.5695 | 56.95% |
| Estrogen receptor binding | - | 0.4930 | 49.30% |
| Androgen receptor binding | + | 0.6470 | 64.70% |
| Thyroid receptor binding | - | 0.6162 | 61.62% |
| Glucocorticoid receptor binding | + | 0.7178 | 71.78% |
| Aromatase binding | - | 0.5475 | 54.75% |
| PPAR gamma | + | 0.6653 | 66.53% |
| Honey bee toxicity | - | 0.8931 | 89.31% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 | 99.28% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.76% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.14% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.71% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.30% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.52% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.08% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.21% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.58% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.17% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.10% | 85.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.46% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.99% | 96.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.67% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.34% | 90.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.26% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.23% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.11% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.70% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.73% | 94.45% |
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 | 10738958 |
| LOTUS | LTS0134653 |
| wikiData | Q105369394 |