Xyloketal A
| Internal ID | 015e6c9d-83ae-4c94-a50c-f437f9d59688 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | (4R,7R,8R,13R,16R,17R,22R,25R,26R)-4,7,13,16,22,25-hexamethyl-3,5,12,14,21,23-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1,10,19-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O6/c1-13-10-28-25(4)19(13)7-16-22(31-25)17-8-20-14(2)12-30-27(20,6)33-24(17)18-9-21-15(3)11-29-26(21,5)32-23(16)18/h13-15,19-21H,7-12H2,1-6H3/t13-,14-,15-,19+,20+,21+,25+,26+,27+/m0/s1 |
| InChI Key | HFZTVRRNBDAJIS-PERNPGNGSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C27H36O6 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (4R,7R,8R,13R,16R,17R,22R,25R,26R)-4,7,13,16,22,25-hexamethyl-3,5,12,14,21,23-hexaoxaheptacyclo(18.7.0.02,10.04,8.011,19.013,17.022,26)heptacosa-1,10,19-triene |
| (4R,7R,8R,13R,16R,17R,22R,25R,26R)-4,7,13,16,22,25-hexamethyl-3,5,12,14,21,23-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1,10,19-triene |
| RefChem:195530 |
| (-)-xyloketal A |
| CHEMBL1171852 |
| CHEBI:195288 |
| (3R,3aR,5aR,8R,8aR,10aR,13R,13aR,15aR)-3,5a,8,10a,13,15a-hexamethyl-2,3,3a,7,8,8a,9,12,13,13a,14,15a-dodecahydro-4H,5aH,10aH-furo[2,3-b]bisfuro[3',2':5,6]pyrano[2,3-f:2',3'-h]chromene |
| (3R,3aR,5aR,8R,8aR,10aR,13R,13aR,15aR)-3,5a,8,10a,13,15a-hexamethyl-2,3,3a,7,8,8a,9,12,13,13a,14,15a-dodecahydro-4H,5aH,10aH-trifuro[3,2-e:3,2-e':3,2-e'']benzo[1,6-b:3,2-b':5,4-b'']tripyran |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9737 | 97.37% |
| Caco-2 | + | 0.6075 | 60.75% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5589 | 55.89% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9351 | 93.51% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8302 | 83.02% |
| P-glycoprotein inhibitior | + | 0.5908 | 59.08% |
| P-glycoprotein substrate | - | 0.8424 | 84.24% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6669 | 66.69% |
| CYP3A4 inhibition | - | 0.6082 | 60.82% |
| CYP2C9 inhibition | - | 0.5570 | 55.70% |
| CYP2C19 inhibition | + | 0.5561 | 55.61% |
| CYP2D6 inhibition | - | 0.7370 | 73.70% |
| CYP1A2 inhibition | + | 0.6861 | 68.61% |
| CYP2C8 inhibition | - | 0.8435 | 84.35% |
| CYP inhibitory promiscuity | + | 0.5085 | 50.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5919 | 59.19% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.6217 | 62.17% |
| Skin irritation | - | 0.8159 | 81.59% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.5408 | 54.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5073 | 50.73% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8113 | 81.13% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5334 | 53.34% |
| Acute Oral Toxicity (c) | III | 0.6845 | 68.45% |
| Estrogen receptor binding | + | 0.8231 | 82.31% |
| Androgen receptor binding | + | 0.6603 | 66.03% |
| Thyroid receptor binding | + | 0.6542 | 65.42% |
| Glucocorticoid receptor binding | + | 0.8406 | 84.06% |
| Aromatase binding | + | 0.7033 | 70.33% |
| PPAR gamma | + | 0.7546 | 75.46% |
| Honey bee toxicity | - | 0.7370 | 73.70% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.80% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.65% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.12% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.15% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.86% | 89.05% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.19% | 85.30% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.89% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.19% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.71% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10994129 |
| LOTUS | LTS0233476 |
| wikiData | Q75069198 |