10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione
| Internal ID | 439f2324-dced-48c5-b9f6-98e7525e4e3e |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione |
| SMILES (Canonical) | CCC(C)C=C(C)C1=CC2=C(CO1)C(=C3C(=C2)C=C(C(=O)C3=O)OC)O |
| SMILES (Isomeric) | CCC(C)C=C(C)C1=CC2=C(CO1)C(=C3C(=C2)C=C(C(=O)C3=O)OC)O |
| InChI | InChI=1S/C21H22O5/c1-5-11(2)6-12(3)16-8-13-7-14-9-17(25-4)20(23)21(24)18(14)19(22)15(13)10-26-16/h6-9,11,22H,5,10H2,1-4H3 |
| InChI Key | YIEXBFWEBRLCNL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/10-hydroxy-7-methoxy-3-4-methylhex-2-en-2-yl-1h-benzogisochromene-89-dione.jpg "2D Structure of 10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.7278 | 72.78% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7121 | 71.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8342 | 83.42% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8409 | 84.09% |
| P-glycoprotein inhibitior | - | 0.4314 | 43.14% |
| P-glycoprotein substrate | - | 0.6573 | 65.73% |
| CYP3A4 substrate | + | 0.5384 | 53.84% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8343 | 83.43% |
| CYP3A4 inhibition | - | 0.7388 | 73.88% |
| CYP2C9 inhibition | + | 0.7154 | 71.54% |
| CYP2C19 inhibition | + | 0.7770 | 77.70% |
| CYP2D6 inhibition | - | 0.8700 | 87.00% |
| CYP1A2 inhibition | + | 0.8082 | 80.82% |
| CYP2C8 inhibition | - | 0.6184 | 61.84% |
| CYP inhibitory promiscuity | + | 0.6923 | 69.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9618 | 96.18% |
| Carcinogenicity (trinary) | Non-required | 0.6961 | 69.61% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8864 | 88.64% |
| Skin irritation | - | 0.7987 | 79.87% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.5078 | 50.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4780 | 47.80% |
| Micronuclear | + | 0.5359 | 53.59% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.7190 | 71.90% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6966 | 69.66% |
| Acute Oral Toxicity (c) | III | 0.5586 | 55.86% |
| Estrogen receptor binding | + | 0.9257 | 92.57% |
| Androgen receptor binding | - | 0.5053 | 50.53% |
| Thyroid receptor binding | + | 0.5459 | 54.59% |
| Glucocorticoid receptor binding | + | 0.7835 | 78.35% |
| Aromatase binding | + | 0.6828 | 68.28% |
| PPAR gamma | + | 0.8331 | 83.31% |
| Honey bee toxicity | - | 0.7181 | 71.81% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 | 99.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.59% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.49% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.76% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.83% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.34% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.10% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.10% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.62% | 93.40% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.36% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.98% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.73% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.80% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162918307 |
| LOTUS | LTS0094331 |
| wikiData | Q105348794 |