7,9,10-trihydroxy-3-methyl-6-(2,4,10-trihydroxy-7-methyl-5-oxo-7,8-dihydro-6H-anthracen-1-yl)-3,4-dihydrobenzo[g]isochromen-1-one
| Internal ID | 4b4db1e5-bb4f-4e2e-9849-2092fe4b6fbc |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 7,9,10-trihydroxy-3-methyl-6-(2,4,10-trihydroxy-7-methyl-5-oxo-7,8-dihydro-6H-anthracen-1-yl)-3,4-dihydrobenzo[g]isochromen-1-one |
| SMILES (Canonical) | CC1CC2=CC3=C(C(=CC(=C3C4=C(C=C(C5=C4C=C6CC(OC(=O)C6=C5O)C)O)O)O)O)C(=C2C(=O)C1)O |
| SMILES (Isomeric) | CC1CC2=CC3=C(C(=CC(=C3C4=C(C=C(C5=C4C=C6CC(OC(=O)C6=C5O)C)O)O)O)O)C(=C2C(=O)C1)O |
| InChI | InChI=1S/C29H24O9/c1-10-3-12-6-14-23(17(31)8-19(33)25(14)27(35)21(12)16(30)4-10)24-15-7-13-5-11(2)38-29(37)22(13)28(36)26(15)20(34)9-18(24)32/h6-11,31-36H,3-5H2,1-2H3 |
| InChI Key | GQZZSZWQHSTSED-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H24O9 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| RefChem:916293 |
| 7,9,10-trihydroxy-3-methyl-6-(7,9,10-trihydroxy-3-methyl-1-oxo-3,4-dihydrobenzo(g)isochromen-6-yl)-3,4-dihydrobenzo(g)isochromen-1-one |
| CHEBI:197689 |
| 7,9,10-trihydroxy-3-methyl-6-(2,4,10-trihydroxy-7-methyl-5-oxo-7,8-dihydro-6H-anthracen-1-yl)-3,4-dihydrobenzo[g]isochromen-1-one |
![2D Structure of 7,9,10-trihydroxy-3-methyl-6-(2,4,10-trihydroxy-7-methyl-5-oxo-7,8-dihydro-6H-anthracen-1-yl)-3,4-dihydrobenzo[g]isochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/07f370d0-863b-11ee-9b3e-2f2f31197d31.jpg "2D Structure of 7,9,10-trihydroxy-3-methyl-6-(2,4,10-trihydroxy-7-methyl-5-oxo-7,8-dihydro-6H-anthracen-1-yl)-3,4-dihydrobenzo[g]isochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8477 | 84.77% |
| Caco-2 | - | 0.7225 | 72.25% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7636 | 76.36% |
| OATP2B1 inhibitior | - | 0.7097 | 70.97% |
| OATP1B1 inhibitior | + | 0.8544 | 85.44% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5903 | 59.03% |
| P-glycoprotein inhibitior | + | 0.6000 | 60.00% |
| P-glycoprotein substrate | - | 0.6161 | 61.61% |
| CYP3A4 substrate | + | 0.5689 | 56.89% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.6041 | 60.41% |
| CYP2C9 inhibition | + | 0.6005 | 60.05% |
| CYP2C19 inhibition | - | 0.8196 | 81.96% |
| CYP2D6 inhibition | - | 0.8838 | 88.38% |
| CYP1A2 inhibition | - | 0.6935 | 69.35% |
| CYP2C8 inhibition | - | 0.8290 | 82.90% |
| CYP inhibitory promiscuity | - | 0.7851 | 78.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6935 | 69.35% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.7565 | 75.65% |
| Skin irritation | - | 0.7266 | 72.66% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7587 | 75.87% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6573 | 65.73% |
| skin sensitisation | - | 0.9237 | 92.37% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7400 | 74.00% |
| Acute Oral Toxicity (c) | I | 0.6356 | 63.56% |
| Estrogen receptor binding | + | 0.8288 | 82.88% |
| Androgen receptor binding | + | 0.7071 | 70.71% |
| Thyroid receptor binding | - | 0.5091 | 50.91% |
| Glucocorticoid receptor binding | + | 0.7783 | 77.83% |
| Aromatase binding | + | 0.5637 | 56.37% |
| PPAR gamma | + | 0.6101 | 61.01% |
| Honey bee toxicity | - | 0.8839 | 88.39% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 99.21% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.74% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.67% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.98% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.96% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.63% | 95.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.75% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.81% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.40% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.48% | 94.45% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.34% | 91.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.32% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.18% | 95.89% |
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 | 139583131 |
| LOTUS | LTS0060049 |
| wikiData | Q75053326 |