4,8,9-trihydroxy-4a,6-dimethyl-7-(1,5,9-trihydroxy-3,10a-dimethyl-8-oxo-5H-xanthen-2-yl)-4H-xanthen-1-one
| Internal ID | 67c99526-ffb2-4747-ab39-18c6c4a439c2 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | 4,8,9-trihydroxy-4a,6-dimethyl-7-(1,5,9-trihydroxy-3,10a-dimethyl-8-oxo-5H-xanthen-2-yl)-4H-xanthen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H26O10/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/h5-10,17-18,33-38H,1-4H3 |
| InChI Key | CXMSISMGJFGVEY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H26O10 |
| Molecular Weight | 546.50 g/mol |
| Exact Mass | 546.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | - | 0.8117 | 81.17% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7365 | 73.65% |
| OATP2B1 inhibitior | - | 0.5762 | 57.62% |
| OATP1B1 inhibitior | + | 0.8453 | 84.53% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9409 | 94.09% |
| P-glycoprotein inhibitior | + | 0.7303 | 73.03% |
| P-glycoprotein substrate | - | 0.8470 | 84.70% |
| CYP3A4 substrate | + | 0.5796 | 57.96% |
| 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 | - | 0.7738 | 77.38% |
| 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 | - | 0.8216 | 82.16% |
| Skin irritation | - | 0.6484 | 64.84% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4669 | 46.69% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5104 | 51.04% |
| skin sensitisation | - | 0.7797 | 77.97% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5762 | 57.62% |
| Acute Oral Toxicity (c) | III | 0.4954 | 49.54% |
| Estrogen receptor binding | + | 0.8091 | 80.91% |
| Androgen receptor binding | + | 0.6415 | 64.15% |
| Thyroid receptor binding | + | 0.6728 | 67.28% |
| Glucocorticoid receptor binding | + | 0.8052 | 80.52% |
| Aromatase binding | + | 0.5901 | 59.01% |
| PPAR gamma | + | 0.6998 | 69.98% |
| Honey bee toxicity | - | 0.9053 | 90.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 | 98.55% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.36% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.52% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.58% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.67% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.48% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.44% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.13% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.93% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.45% | 90.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.19% | 85.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.75% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75966240 |
| LOTUS | LTS0139051 |
| wikiData | Q103818145 |