1-hydroxy-7,9-dimethoxy-3-methyl-4a,10a-dihydro-1H-benzo[g]isochromene-5,10-dione
| Internal ID | 53836fff-3388-4fba-878d-570f7d4684d4 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 1-hydroxy-7,9-dimethoxy-3-methyl-4a,10a-dihydro-1H-benzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | CC1=CC2C(C(O1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)OC |
| SMILES (Isomeric) | CC1=CC2C(C(O1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)OC |
| InChI | InChI=1S/C16H16O6/c1-7-4-9-13(16(19)22-7)15(18)12-10(14(9)17)5-8(20-2)6-11(12)21-3/h4-6,9,13,16,19H,1-3H3 |
| InChI Key | BKOGKSGPRCNIDC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-hydroxy-7,9-dimethoxy-3-methyl-4a,10a-dihydro-1H-benzo[g]isochromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1-hydroxy-79-dimethoxy-3-methyl-4a10a-dihydro-1h-benzogisochromene-510-dione.jpg "2D Structure of 1-hydroxy-7,9-dimethoxy-3-methyl-4a,10a-dihydro-1H-benzo[g]isochromene-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | + | 0.7513 | 75.13% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7307 | 73.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.9670 | 96.70% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8006 | 80.06% |
| P-glycoprotein inhibitior | - | 0.6196 | 61.96% |
| P-glycoprotein substrate | - | 0.8999 | 89.99% |
| CYP3A4 substrate | + | 0.5545 | 55.45% |
| CYP2C9 substrate | - | 0.6126 | 61.26% |
| CYP2D6 substrate | - | 0.8202 | 82.02% |
| CYP3A4 inhibition | - | 0.7452 | 74.52% |
| CYP2C9 inhibition | - | 0.8882 | 88.82% |
| CYP2C19 inhibition | - | 0.7617 | 76.17% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | + | 0.6469 | 64.69% |
| CYP2C8 inhibition | - | 0.7184 | 71.84% |
| CYP inhibitory promiscuity | - | 0.5524 | 55.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9331 | 93.31% |
| Carcinogenicity (trinary) | Danger | 0.4960 | 49.60% |
| Eye corrosion | - | 0.9647 | 96.47% |
| Eye irritation | - | 0.8013 | 80.13% |
| Skin irritation | - | 0.6868 | 68.68% |
| Skin corrosion | - | 0.9796 | 97.96% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7590 | 75.90% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7319 | 73.19% |
| Acute Oral Toxicity (c) | II | 0.7725 | 77.25% |
| Estrogen receptor binding | + | 0.5909 | 59.09% |
| Androgen receptor binding | + | 0.5734 | 57.34% |
| Thyroid receptor binding | + | 0.5624 | 56.24% |
| Glucocorticoid receptor binding | + | 0.5986 | 59.86% |
| Aromatase binding | - | 0.5309 | 53.09% |
| PPAR gamma | + | 0.5370 | 53.70% |
| Honey bee toxicity | - | 0.8677 | 86.77% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9531 | 95.31% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.23% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.35% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.81% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.44% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.41% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.79% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.45% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.05% | 86.33% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 82.42% | 96.86% |
| CHEMBL240 | Q12809 | HERG | 82.39% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.63% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.22% | 86.92% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.00% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46906565 |
| LOTUS | LTS0224436 |
| wikiData | Q104937707 |