Ruguloxanthone B
| Internal ID | 796c6641-71bb-4750-aad6-72223c20e894 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones |
| IUPAC Name | (1R,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O6/c1-11(2)15-10-30-24-13(5)8-18-20(21(24)22(15)28)23(29)19-16(26)7-6-14(25(19)31-18)9-17(27)12(3)4/h6-8,12,15,22,26,28H,1,9-10H2,2-5H3/t15-,22-/m1/s1 |
| InChI Key | YYWJPHKWQNAJGS-IVZQSRNASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H26O6 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL1079546 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.6942 | 69.42% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8226 | 82.26% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9031 | 90.31% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7136 | 71.36% |
| P-glycoprotein inhibitior | + | 0.6434 | 64.34% |
| P-glycoprotein substrate | - | 0.5079 | 50.79% |
| CYP3A4 substrate | + | 0.5840 | 58.40% |
| CYP2C9 substrate | - | 0.5535 | 55.35% |
| CYP2D6 substrate | - | 0.8139 | 81.39% |
| CYP3A4 inhibition | - | 0.6940 | 69.40% |
| CYP2C9 inhibition | + | 0.7520 | 75.20% |
| CYP2C19 inhibition | + | 0.6473 | 64.73% |
| CYP2D6 inhibition | - | 0.8340 | 83.40% |
| CYP1A2 inhibition | + | 0.7759 | 77.59% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.5566 | 55.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.7464 | 74.64% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8712 | 87.12% |
| Skin irritation | - | 0.7789 | 77.89% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6773 | 67.73% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6632 | 66.32% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8394 | 83.94% |
| Acute Oral Toxicity (c) | III | 0.6399 | 63.99% |
| Estrogen receptor binding | + | 0.7499 | 74.99% |
| Androgen receptor binding | + | 0.7315 | 73.15% |
| Thyroid receptor binding | + | 0.5693 | 56.93% |
| Glucocorticoid receptor binding | + | 0.8506 | 85.06% |
| Aromatase binding | + | 0.7106 | 71.06% |
| PPAR gamma | + | 0.6847 | 68.47% |
| Honey bee toxicity | - | 0.7910 | 79.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 99.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.38% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.50% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.48% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.98% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.08% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.48% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.84% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.34% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.99% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.23% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.67% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.57% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.21% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.20% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.43% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.03% | 96.47% |
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 | 44255149 |
| LOTUS | LTS0093081 |
| wikiData | Q77496709 |