9,10-dihydroxy-3,7-dimethoxy-3-methyl-4,4a,10,10a-tetrahydro-1H-benzo[g]isochromen-5-one
| Internal ID | 69976f83-00a6-4c6b-9abf-aa6e0ce599d2 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 9,10-dihydroxy-3,7-dimethoxy-3-methyl-4,4a,10,10a-tetrahydro-1H-benzo[g]isochromen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O6/c1-16(21-3)6-10-11(7-22-16)15(19)13-9(14(10)18)4-8(20-2)5-12(13)17/h4-5,10-11,15,17,19H,6-7H2,1-3H3 |
| InChI Key | JSVRKOTVDFJIKS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O6 |
| Molecular Weight | 308.33 g/mol |
| Exact Mass | 308.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 9,10-dihydroxy-3,7-dimethoxy-3-methyl-4,4a,10,10a-tetrahydro-1H-benzo[g]isochromen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/910-dihydroxy-37-dimethoxy-3-methyl-44a1010a-tetrahydro-1h-benzogisochromen-5-one.jpg "2D Structure of 9,10-dihydroxy-3,7-dimethoxy-3-methyl-4,4a,10,10a-tetrahydro-1H-benzo[g]isochromen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8701 | 87.01% |
| Caco-2 | + | 0.7944 | 79.44% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7052 | 70.52% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8878 | 88.78% |
| OATP1B3 inhibitior | + | 0.9065 | 90.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6294 | 62.94% |
| P-glycoprotein inhibitior | - | 0.8617 | 86.17% |
| P-glycoprotein substrate | - | 0.7991 | 79.91% |
| CYP3A4 substrate | + | 0.6131 | 61.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8050 | 80.50% |
| CYP3A4 inhibition | - | 0.6186 | 61.86% |
| CYP2C9 inhibition | - | 0.7562 | 75.62% |
| CYP2C19 inhibition | - | 0.7326 | 73.26% |
| CYP2D6 inhibition | - | 0.8493 | 84.93% |
| CYP1A2 inhibition | + | 0.7290 | 72.90% |
| CYP2C8 inhibition | - | 0.6848 | 68.48% |
| CYP inhibitory promiscuity | - | 0.8053 | 80.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6893 | 68.93% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9412 | 94.12% |
| Skin irritation | - | 0.8091 | 80.91% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7226 | 72.26% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6433 | 64.33% |
| skin sensitisation | - | 0.8910 | 89.10% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4601 | 46.01% |
| Acute Oral Toxicity (c) | III | 0.5943 | 59.43% |
| Estrogen receptor binding | + | 0.8445 | 84.45% |
| Androgen receptor binding | + | 0.7391 | 73.91% |
| Thyroid receptor binding | + | 0.7489 | 74.89% |
| Glucocorticoid receptor binding | + | 0.7763 | 77.63% |
| Aromatase binding | - | 0.5481 | 54.81% |
| PPAR gamma | + | 0.5585 | 55.85% |
| Honey bee toxicity | - | 0.7832 | 78.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9471 | 94.71% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.16% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.24% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.48% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.19% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.89% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.24% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.34% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.78% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.30% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.13% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.47% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.58% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.28% | 91.07% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.17% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.72% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.29% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162984548 |
| LOTUS | LTS0219731 |
| wikiData | Q104169843 |