(1R)-10-hydroxy-3-methyl-1-propyl-8-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-benzo[g]isochromene-6,9-dione
| Internal ID | f375d999-a318-4a64-8454-ce24c5610882 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | (1R)-10-hydroxy-3-methyl-1-propyl-8-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-benzo[g]isochromene-6,9-dione |
| SMILES (Canonical) | CCCC1C2=C(C3=C(C=C2C=C(O1)C)C(=O)C=C(C3=O)C4C(C(C(CO4)O)O)O)O |
| SMILES (Isomeric) | CCC[C@@H]1C2=C(C3=C(C=C2C=C(O1)C)C(=O)C=C(C3=O)[C@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)O |
| InChI | InChI=1S/C22H24O8/c1-3-4-15-16-10(5-9(2)30-15)6-11-13(23)7-12(18(25)17(11)20(16)27)22-21(28)19(26)14(24)8-29-22/h5-7,14-15,19,21-22,24,26-28H,3-4,8H2,1-2H3/t14-,15-,19-,21-,22+/m1/s1 |
| InChI Key | IDTDMPAJKPYISC-ZEBVBCIMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O8 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R)-10-hydroxy-3-methyl-1-propyl-8-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-benzo[g]isochromene-6,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/92fc1750-7f4f-11ee-abf4-9f3178992e8a.jpg "2D Structure of (1R)-10-hydroxy-3-methyl-1-propyl-8-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-benzo[g]isochromene-6,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8829 | 88.29% |
| Caco-2 | - | 0.7432 | 74.32% |
| Blood Brain Barrier | - | 0.5129 | 51.29% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7329 | 73.29% |
| OATP2B1 inhibitior | - | 0.7125 | 71.25% |
| OATP1B1 inhibitior | + | 0.7947 | 79.47% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8419 | 84.19% |
| P-glycoprotein inhibitior | - | 0.6705 | 67.05% |
| P-glycoprotein substrate | + | 0.5681 | 56.81% |
| CYP3A4 substrate | + | 0.6338 | 63.38% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.6682 | 66.82% |
| CYP2C9 inhibition | - | 0.6545 | 65.45% |
| CYP2C19 inhibition | - | 0.7814 | 78.14% |
| CYP2D6 inhibition | - | 0.8852 | 88.52% |
| CYP1A2 inhibition | - | 0.6275 | 62.75% |
| CYP2C8 inhibition | - | 0.5751 | 57.51% |
| CYP inhibitory promiscuity | - | 0.7681 | 76.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6690 | 66.90% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9106 | 91.06% |
| Skin irritation | - | 0.7435 | 74.35% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6674 | 66.74% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6226 | 62.26% |
| skin sensitisation | - | 0.8022 | 80.22% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9033 | 90.33% |
| Acute Oral Toxicity (c) | III | 0.4865 | 48.65% |
| Estrogen receptor binding | + | 0.7795 | 77.95% |
| Androgen receptor binding | + | 0.6776 | 67.76% |
| Thyroid receptor binding | - | 0.6366 | 63.66% |
| Glucocorticoid receptor binding | + | 0.7448 | 74.48% |
| Aromatase binding | + | 0.5826 | 58.26% |
| PPAR gamma | - | 0.4867 | 48.67% |
| Honey bee toxicity | - | 0.9010 | 90.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9481 | 94.81% |
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 | 98.40% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.13% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.86% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.12% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.51% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.06% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.90% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.37% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.13% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.79% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.45% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.60% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.52% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.23% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.67% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.84% | 80.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.55% | 96.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.52% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162821064 |
| LOTUS | LTS0247290 |
| wikiData | Q105111505 |