Rugulotrosin B
| Internal ID | eb9b2958-30c9-4ed4-907b-75f36ade61f7 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | methyl (4R,4aR)-7-[(5R,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-3-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H30O14/c1-11-9-15(35)21-26(39)23-13(33)6-8-18(37)32(23,30(42)44-4)46-28(21)20(11)19-12(2)10-16-22(25(19)38)27(40)24-14(34)5-7-17(36)31(24,45-16)29(41)43-3/h9-10,17-18,35-40H,5-8H2,1-4H3/t17-,18-,31+,32+/m1/s1 |
| InChI Key | ZXYUFJPVTZIRBI-OBXOASMOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H30O14 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| RefChem:931002 |
| methyl (4S,4aS)-7-((5S,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-3-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl)-4,8,9-trihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate |
| 685135-82-4 |
| CHEBI:209332 |
| methyl (4R,4aR)-7-[(5R,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-3-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9164 | 91.64% |
| Caco-2 | - | 0.8207 | 82.07% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6581 | 65.81% |
| OATP2B1 inhibitior | - | 0.7183 | 71.83% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.9158 | 91.58% |
| P-glycoprotein inhibitior | + | 0.7412 | 74.12% |
| P-glycoprotein substrate | - | 0.6089 | 60.89% |
| CYP3A4 substrate | + | 0.6585 | 65.85% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8463 | 84.63% |
| CYP3A4 inhibition | - | 0.8259 | 82.59% |
| CYP2C9 inhibition | - | 0.7395 | 73.95% |
| CYP2C19 inhibition | - | 0.8046 | 80.46% |
| CYP2D6 inhibition | - | 0.8509 | 85.09% |
| CYP1A2 inhibition | - | 0.8256 | 82.56% |
| CYP2C8 inhibition | + | 0.5587 | 55.87% |
| CYP inhibitory promiscuity | - | 0.7829 | 78.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.5162 | 51.62% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7267 | 72.67% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7010 | 70.10% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6673 | 66.73% |
| Acute Oral Toxicity (c) | I | 0.4871 | 48.71% |
| Estrogen receptor binding | + | 0.7995 | 79.95% |
| Androgen receptor binding | + | 0.6731 | 67.31% |
| Thyroid receptor binding | + | 0.5531 | 55.31% |
| Glucocorticoid receptor binding | + | 0.7990 | 79.90% |
| Aromatase binding | + | 0.7297 | 72.97% |
| PPAR gamma | + | 0.6074 | 60.74% |
| Honey bee toxicity | - | 0.8651 | 86.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9312 | 93.12% |
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 | 99.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.35% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.49% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.55% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.25% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.15% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.58% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.38% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.29% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.13% | 90.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.95% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.55% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.06% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.14% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.47% | 90.71% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.17% | 91.79% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.71% | 90.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.88% | 99.15% |
| CHEMBL5028 | O14672 | ADAM10 | 81.61% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.35% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586973 |
| LOTUS | LTS0240059 |
| wikiData | Q77518492 |