8,9-dihydroxy-4a,6-dimethyl-7-(1,5,9-trihydroxy-3,10a-dimethyl-8-oxo-5H-xanthen-2-yl)xanthene-1,4-dione
| Internal ID | 98ac9129-eaa7-462f-96ed-1c7f562f4a19 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | 8,9-dihydroxy-4a,6-dimethyl-7-(1,5,9-trihydroxy-3,10a-dimethyl-8-oxo-5H-xanthen-2-yl)xanthene-1,4-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)OC5(C(=O)C=CC(=O)C5=C4O)C)O)O)C(=C6C(=O)C=CC(C6(O2)C)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)OC5(C(=O)C=CC(=O)C5=C4O)C)O)O)C(=C6C(=O)C=CC(C6(O2)C)O)O |
| InChI | InChI=1S/C30H24O10/c1-11-9-15-21(27(37)23-13(31)5-7-17(33)29(23,3)39-15)25(35)19(11)20-12(2)10-16-22(26(20)36)28(38)24-14(32)6-8-18(34)30(24,4)40-16/h5-10,17,33,35-38H,1-4H3 |
| InChI Key | LJYSTIXRFNGKHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H24O10 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.43 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | - | 0.8038 | 80.38% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7365 | 73.65% |
| OATP2B1 inhibitior | - | 0.7198 | 71.98% |
| OATP1B1 inhibitior | + | 0.8582 | 85.82% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9368 | 93.68% |
| P-glycoprotein inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein substrate | - | 0.7100 | 71.00% |
| CYP3A4 substrate | + | 0.6242 | 62.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.6059 | 60.59% |
| CYP2C9 inhibition | + | 0.7928 | 79.28% |
| CYP2C19 inhibition | - | 0.5307 | 53.07% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.6691 | 66.91% |
| CYP2C8 inhibition | - | 0.6304 | 63.04% |
| CYP inhibitory promiscuity | + | 0.7344 | 73.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4874 | 48.74% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8288 | 82.88% |
| Skin irritation | - | 0.6484 | 64.84% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4004 | 40.04% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5896 | 58.96% |
| skin sensitisation | - | 0.7797 | 77.97% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6062 | 60.62% |
| Acute Oral Toxicity (c) | III | 0.4954 | 49.54% |
| Estrogen receptor binding | + | 0.8288 | 82.88% |
| Androgen receptor binding | + | 0.6183 | 61.83% |
| Thyroid receptor binding | + | 0.6582 | 65.82% |
| Glucocorticoid receptor binding | + | 0.8188 | 81.88% |
| Aromatase binding | + | 0.6475 | 64.75% |
| PPAR gamma | + | 0.7088 | 70.88% |
| Honey bee toxicity | - | 0.8755 | 87.55% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 | 98.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.27% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.57% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.29% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.21% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.45% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.73% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.74% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.55% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.07% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.13% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.97% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75966241 |
| LOTUS | LTS0117579 |
| wikiData | Q104171023 |