5,8-dihydroxy-7-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxobenzo[h]chromen-6-yl)-6-methoxy-2-methylbenzo[g]chromen-4-one
| Internal ID | 099e30dc-0946-4269-b824-99d9af7eab57 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 5,8-dihydroxy-7-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxobenzo[h]chromen-6-yl)-6-methoxy-2-methylbenzo[g]chromen-4-one |
| SMILES (Canonical) | CC1=CC(=O)C2=C(C3=C(C(=C(C=C3C=C2O1)O)C4=C(C5=C(C6=C4C=C(C=C6OC)OC)OC(=CC5=O)C)O)OC)O |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(C3=C(C(=C(C=C3C=C2O1)O)C4=C(C5=C(C6=C4C=C(C=C6OC)OC)OC(=CC5=O)C)O)OC)O |
| InChI | InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-19(34)26(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-20(38-4)23(16)31-27(29(24)36)18(33)7-13(2)41-31/h6-11,34-36H,1-5H3 |
| InChI Key | SALDPLGRISOGMC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H24O10 |
| Molecular Weight | 556.50 g/mol |
| Exact Mass | 556.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5,8-dihydroxy-7-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxobenzo[h]chromen-6-yl)-6-methoxy-2-methylbenzo[g]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/a8e6c900-85c5-11ee-82fe-854f7e2f3912.jpg "2D Structure of 5,8-dihydroxy-7-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxobenzo[h]chromen-6-yl)-6-methoxy-2-methylbenzo[g]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9657 | 96.57% |
| Caco-2 | - | 0.6883 | 68.83% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8810 | 88.10% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8776 | 87.76% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8986 | 89.86% |
| P-glycoprotein inhibitior | + | 0.8049 | 80.49% |
| P-glycoprotein substrate | - | 0.6418 | 64.18% |
| CYP3A4 substrate | + | 0.6302 | 63.02% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.8272 | 82.72% |
| CYP2C9 inhibition | - | 0.6322 | 63.22% |
| CYP2C19 inhibition | - | 0.6817 | 68.17% |
| CYP2D6 inhibition | - | 0.8618 | 86.18% |
| CYP1A2 inhibition | + | 0.6337 | 63.37% |
| CYP2C8 inhibition | + | 0.6109 | 61.09% |
| CYP inhibitory promiscuity | + | 0.5096 | 50.96% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5571 | 55.71% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.7939 | 79.39% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7054 | 70.54% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9631 | 96.31% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7303 | 73.03% |
| Acute Oral Toxicity (c) | III | 0.5395 | 53.95% |
| Estrogen receptor binding | + | 0.8698 | 86.98% |
| Androgen receptor binding | + | 0.7542 | 75.42% |
| Thyroid receptor binding | + | 0.5679 | 56.79% |
| Glucocorticoid receptor binding | + | 0.8142 | 81.42% |
| Aromatase binding | + | 0.5770 | 57.70% |
| PPAR gamma | + | 0.7064 | 70.64% |
| Honey bee toxicity | - | 0.8418 | 84.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9309 | 93.09% |
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 | 99.10% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.99% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.54% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.98% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.22% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.36% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.49% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.10% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.35% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.84% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.07% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.53% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.42% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.32% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.61% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.30% | 98.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.98% | 93.65% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.87% | 86.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.55% | 92.62% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.09% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16110010 |
| LOTUS | LTS0269614 |
| wikiData | Q105248929 |