6,9-Dihydroxy-7-methoxy-3-methyl-3-(2-phenylethoxy)-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
| Internal ID | 8771c52c-7357-40df-9ee0-b7662569a57b |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 6,9-dihydroxy-7-methoxy-3-methyl-3-(2-phenylethoxy)-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | CC1(CC2C(CO1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O)OCCC4=CC=CC=C4 |
| SMILES (Isomeric) | CC1(CC2C(CO1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O)OCCC4=CC=CC=C4 |
| InChI | InChI=1S/C23H24O7/c1-23(29-9-8-13-6-4-3-5-7-13)11-14-15(12-30-23)21(26)18-16(24)10-17(28-2)22(27)19(18)20(14)25/h3-7,10,14-15,24,27H,8-9,11-12H2,1-2H3 |
| InChI Key | RMDRBXLEUUTIFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O7 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6,9-Dihydroxy-7-methoxy-3-methyl-3-(2-phenylethoxy)-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d19bd120-833e-11ee-b2a9-abb13fc3b8c9.jpg "2D Structure of 6,9-Dihydroxy-7-methoxy-3-methyl-3-(2-phenylethoxy)-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7914 | 79.14% |
| Caco-2 | + | 0.5156 | 51.56% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8348 | 83.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8260 | 82.60% |
| OATP1B3 inhibitior | + | 0.9088 | 90.88% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | + | 0.8378 | 83.78% |
| P-glycoprotein inhibitior | - | 0.4329 | 43.29% |
| P-glycoprotein substrate | + | 0.5615 | 56.15% |
| CYP3A4 substrate | + | 0.6792 | 67.92% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8279 | 82.79% |
| CYP3A4 inhibition | - | 0.7499 | 74.99% |
| CYP2C9 inhibition | - | 0.9164 | 91.64% |
| CYP2C19 inhibition | - | 0.6190 | 61.90% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.7560 | 75.60% |
| CYP inhibitory promiscuity | - | 0.8859 | 88.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7141 | 71.41% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9477 | 94.77% |
| Skin irritation | - | 0.8571 | 85.71% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6553 | 65.53% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5222 | 52.22% |
| skin sensitisation | - | 0.9310 | 93.10% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6953 | 69.53% |
| Acute Oral Toxicity (c) | III | 0.5745 | 57.45% |
| Estrogen receptor binding | + | 0.8994 | 89.94% |
| Androgen receptor binding | + | 0.7934 | 79.34% |
| Thyroid receptor binding | + | 0.5257 | 52.57% |
| Glucocorticoid receptor binding | + | 0.8995 | 89.95% |
| Aromatase binding | + | 0.7144 | 71.44% |
| PPAR gamma | + | 0.7227 | 72.27% |
| Honey bee toxicity | - | 0.7773 | 77.73% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5351 | 53.51% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 99.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.50% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.60% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.84% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.67% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.47% | 94.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.42% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.47% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.14% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.12% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.10% | 95.50% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.78% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.76% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.33% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.71% | 94.73% |
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 | 163029127 |
| LOTUS | LTS0093220 |
| wikiData | Q104196740 |