Smeathxanthone B
| Internal ID | 8e56a244-d313-4713-9e8f-67771b74f4df |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones |
| IUPAC Name | 5,7,10-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)pyrano[3,2-b]xanthen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O6/c1-12(2)5-4-9-23(3)10-8-13-16(29-23)11-17-19(20(13)26)21(27)18-14(24)6-7-15(25)22(18)28-17/h5-8,10-11,24-26H,4,9H2,1-3H3 |
| InChI Key | UHEJIRYUKLACET-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H22O6 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 5,7,10-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)pyrano[3,2-b]xanthen-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | - | 0.7766 | 77.66% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7059 | 70.59% |
| OATP2B1 inhibitior | + | 0.5680 | 56.80% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9321 | 93.21% |
| P-glycoprotein inhibitior | + | 0.6058 | 60.58% |
| P-glycoprotein substrate | - | 0.6086 | 60.86% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 0.5948 | 59.48% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | - | 0.8348 | 83.48% |
| CYP2C9 inhibition | - | 0.5990 | 59.90% |
| CYP2C19 inhibition | - | 0.5823 | 58.23% |
| CYP2D6 inhibition | - | 0.7583 | 75.83% |
| CYP1A2 inhibition | + | 0.5801 | 58.01% |
| CYP2C8 inhibition | + | 0.5383 | 53.83% |
| CYP inhibitory promiscuity | - | 0.5527 | 55.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6362 | 63.62% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.6413 | 64.13% |
| Skin irritation | - | 0.6996 | 69.96% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6781 | 67.81% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6771 | 67.71% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8103 | 81.03% |
| Acute Oral Toxicity (c) | III | 0.6709 | 67.09% |
| Estrogen receptor binding | + | 0.9068 | 90.68% |
| Androgen receptor binding | + | 0.7477 | 74.77% |
| Thyroid receptor binding | + | 0.7205 | 72.05% |
| Glucocorticoid receptor binding | + | 0.9130 | 91.30% |
| Aromatase binding | + | 0.7546 | 75.46% |
| PPAR gamma | + | 0.8846 | 88.46% |
| Honey bee toxicity | - | 0.8111 | 81.11% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9688 | 96.88% |
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 | 99.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.54% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.79% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.00% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.61% | 85.30% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.49% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.82% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.23% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.85% | 83.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.71% | 90.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.27% | 91.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.71% | 99.15% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.54% | 83.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.71% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.61% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 81.47% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.84% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11625362 |
| LOTUS | LTS0177507 |
| wikiData | Q105272726 |