9,10-Dihydroxy-7-methoxy-3-(2,4,9-trihydroxynonyl)-3,4-dihydrobenzo[g]isochromen-1-one
| Internal ID | 8ee63edf-f1c1-4481-b705-b2a257a61964 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 9,10-dihydroxy-7-methoxy-3-(2,4,9-trihydroxynonyl)-3,4-dihydrobenzo[g]isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O8/c1-30-17-8-13-7-14-9-18(11-16(26)10-15(25)5-3-2-4-6-24)31-23(29)21(14)22(28)20(13)19(27)12-17/h7-8,12,15-16,18,24-28H,2-6,9-11H2,1H3 |
| InChI Key | YHQGYEAIRQPZFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O8 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 9,10-Dihydroxy-7-methoxy-3-(2,4,9-trihydroxynonyl)-3,4-dihydrobenzo[g]isochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/910-dihydroxy-7-methoxy-3-249-trihydroxynonyl-34-dihydrobenzogisochromen-1-one.jpg "2D Structure of 9,10-Dihydroxy-7-methoxy-3-(2,4,9-trihydroxynonyl)-3,4-dihydrobenzo[g]isochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8834 | 88.34% |
| Caco-2 | - | 0.7476 | 74.76% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7997 | 79.97% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.8323 | 83.23% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8042 | 80.42% |
| BSEP inhibitior | + | 0.6621 | 66.21% |
| P-glycoprotein inhibitior | - | 0.5816 | 58.16% |
| P-glycoprotein substrate | + | 0.5356 | 53.56% |
| CYP3A4 substrate | + | 0.6521 | 65.21% |
| CYP2C9 substrate | - | 0.5638 | 56.38% |
| CYP2D6 substrate | - | 0.7957 | 79.57% |
| CYP3A4 inhibition | - | 0.5984 | 59.84% |
| CYP2C9 inhibition | - | 0.8756 | 87.56% |
| CYP2C19 inhibition | - | 0.5396 | 53.96% |
| CYP2D6 inhibition | - | 0.6136 | 61.36% |
| CYP1A2 inhibition | + | 0.5772 | 57.72% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6977 | 69.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7479 | 74.79% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9049 | 90.49% |
| Skin irritation | - | 0.8349 | 83.49% |
| Skin corrosion | - | 0.9664 | 96.64% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3745 | 37.45% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5076 | 50.76% |
| skin sensitisation | - | 0.9158 | 91.58% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5325 | 53.25% |
| Acute Oral Toxicity (c) | III | 0.6695 | 66.95% |
| Estrogen receptor binding | + | 0.8578 | 85.78% |
| Androgen receptor binding | + | 0.7538 | 75.38% |
| Thyroid receptor binding | + | 0.5721 | 57.21% |
| Glucocorticoid receptor binding | + | 0.7735 | 77.35% |
| Aromatase binding | + | 0.6719 | 67.19% |
| PPAR gamma | + | 0.6834 | 68.34% |
| Honey bee toxicity | - | 0.8213 | 82.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7330 | 73.30% |
| Fish aquatic toxicity | + | 0.7406 | 74.06% |
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 | 99.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.32% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.18% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.51% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.09% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.43% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.37% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.70% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.96% | 93.18% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.83% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.55% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.09% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.08% | 91.49% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.49% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.68% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.52% | 99.23% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.33% | 80.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.32% | 91.07% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.91% | 93.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.39% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.38% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.09% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76033993 |
| LOTUS | LTS0168571 |
| wikiData | Q104201716 |