6-O-triacetyl(A,B,C)-alpha-cyclodextrin
| Internal ID | 82591852-8f8e-486c-ae90-2e18e44841f6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-25,30-bis(acetyloxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H66O33/c1-10(46)61-7-16-34-23(53)29(59)41(68-16)75-36-18(9-63-12(3)48)69-42(30(60)24(36)54)74-35-17(8-62-11(2)47)67-40(28(58)22(35)52)72-33-15(6-45)65-38(26(56)20(33)50)70-31-13(4-43)64-37(25(55)19(31)49)71-32-14(5-44)66-39(73-34)27(57)21(32)51/h13-45,49-60H,4-9H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,42?/m1/s1 |
| InChI Key | WHFOCKDBMPPPNF-YFUQKLGGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C42H66O33 |
| Molecular Weight | 1099.00 g/mol |
| Exact Mass | 1098.3486345 g/mol |
| Topological Polar Surface Area (TPSA) | 493.00 Ų |
| XlogP | -11.20 |
| Atomic LogP (AlogP) | -11.34 |
| H-Bond Acceptor | 33 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 9 |
| DTXSID201186891 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7309 | 73.09% |
| Caco-2 | - | 0.8750 | 87.50% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7427 | 74.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8759 | 87.59% |
| OATP1B3 inhibitior | + | 0.9084 | 90.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5724 | 57.24% |
| P-glycoprotein inhibitior | + | 0.6873 | 68.73% |
| P-glycoprotein substrate | - | 0.9570 | 95.70% |
| CYP3A4 substrate | - | 0.5172 | 51.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.9664 | 96.64% |
| CYP2C9 inhibition | - | 0.9571 | 95.71% |
| CYP2C19 inhibition | - | 0.9549 | 95.49% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.9510 | 95.10% |
| CYP2C8 inhibition | - | 0.9397 | 93.97% |
| CYP inhibitory promiscuity | - | 0.9632 | 96.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7054 | 70.54% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8988 | 89.88% |
| Skin irritation | - | 0.8630 | 86.30% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3650 | 36.50% |
| Micronuclear | - | 0.6541 | 65.41% |
| Hepatotoxicity | - | 0.6018 | 60.18% |
| skin sensitisation | - | 0.9369 | 93.69% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7751 | 77.51% |
| Acute Oral Toxicity (c) | III | 0.6214 | 62.14% |
| Estrogen receptor binding | + | 0.7786 | 77.86% |
| Androgen receptor binding | + | 0.6037 | 60.37% |
| Thyroid receptor binding | - | 0.5460 | 54.60% |
| Glucocorticoid receptor binding | + | 0.5370 | 53.70% |
| Aromatase binding | + | 0.5335 | 53.35% |
| PPAR gamma | + | 0.6529 | 65.29% |
| Honey bee toxicity | - | 0.8302 | 83.02% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8255 | 82.55% |
| Fish aquatic toxicity | - | 0.5196 | 51.96% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.12% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.92% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.59% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.89% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.55% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.08% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.77% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.37% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.35% | 94.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.03% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683722 |
| LOTUS | LTS0248455 |
| wikiData | Q105305277 |