Xylopimarane
| Internal ID | bcd2e169-d3e7-4434-8ed5-b66b0a1d492b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(7R,8S)-7-ethenyl-8,10-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O8/c1-5-25(4)10-8-12-13-7-6-9-24(2,3)16(13)18(28)21(15(12)22(25)31)33-23-20(30)19(29)17(27)14(11-26)32-23/h5,14,17,19-20,22-23,26-31H,1,6-11H2,2-4H3/t14-,17-,19+,20-,22-,23-,25+/m1/s1 |
| InChI Key | GQECNZJTMLRIAM-DWRPHZCTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H36O8 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| CHEBI:70048 |
| CHEMBL1689194 |
| Q27138387 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7862 | 78.62% |
| Caco-2 | - | 0.7804 | 78.04% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7624 | 76.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8287 | 82.87% |
| OATP1B3 inhibitior | + | 0.7947 | 79.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4942 | 49.42% |
| P-glycoprotein inhibitior | - | 0.6000 | 60.00% |
| P-glycoprotein substrate | - | 0.7730 | 77.30% |
| CYP3A4 substrate | + | 0.6502 | 65.02% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.7945 | 79.45% |
| CYP3A4 inhibition | - | 0.7067 | 70.67% |
| CYP2C9 inhibition | - | 0.7489 | 74.89% |
| CYP2C19 inhibition | - | 0.6857 | 68.57% |
| CYP2D6 inhibition | - | 0.9272 | 92.72% |
| CYP1A2 inhibition | + | 0.5294 | 52.94% |
| CYP2C8 inhibition | + | 0.5260 | 52.60% |
| CYP inhibitory promiscuity | - | 0.8400 | 84.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7370 | 73.70% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9064 | 90.64% |
| Skin irritation | - | 0.7415 | 74.15% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6896 | 68.96% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6976 | 69.76% |
| skin sensitisation | - | 0.9033 | 90.33% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8804 | 88.04% |
| Acute Oral Toxicity (c) | III | 0.6284 | 62.84% |
| Estrogen receptor binding | + | 0.7199 | 71.99% |
| Androgen receptor binding | + | 0.6001 | 60.01% |
| Thyroid receptor binding | + | 0.5975 | 59.75% |
| Glucocorticoid receptor binding | + | 0.7249 | 72.49% |
| Aromatase binding | + | 0.7241 | 72.41% |
| PPAR gamma | + | 0.6877 | 68.77% |
| Honey bee toxicity | - | 0.7026 | 70.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 99.73% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.92% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.37% | 91.49% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 93.28% | 99.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.89% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.57% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.02% | 86.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.68% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.67% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.29% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.32% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.71% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.20% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.77% | 91.24% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.73% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.54% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.33% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.71% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.56% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.39% | 97.33% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 80.06% | 95.71% |
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 | 51042636 |
| LOTUS | LTS0232604 |
| wikiData | Q27138387 |