6-O-triacetyl(A,B,D)-beta-cyclodextrin
| Internal ID | e7c89f7a-c4f7-401f-8171-6f1ef3596e8e |
| 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,31S,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-15,20-bis(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,25,30,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H76O38/c1-11(53)70-8-18-39-25(60)32(67)46(77-18)82-37-16(6-51)74-43(29(64)22(37)57)80-35-14(4-49)73-42(28(63)21(35)56)81-36-15(5-50)75-44(30(65)23(36)58)85-40-19(9-71-12(2)54)79-48(34(69)27(40)62)86-41-20(10-72-13(3)55)78-47(33(68)26(41)61)83-38-17(7-52)76-45(84-39)31(66)24(38)59/h14-52,56-69H,4-10H2,1-3H3/t14-,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?,43?,44?,45?,46?,47?,48?/m1/s1 |
| InChI Key | QODXNYIDQROXPI-BWHFUXPYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C48H76O38 |
| Molecular Weight | 1261.10 g/mol |
| Exact Mass | 1260.4014580 g/mol |
| Topological Polar Surface Area (TPSA) | 572.00 Ų |
| XlogP | -13.30 |
| Atomic LogP (AlogP) | -13.52 |
| H-Bond Acceptor | 38 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 10 |
| DTXSID901319223 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7309 | 73.09% |
| Caco-2 | - | 0.8680 | 86.80% |
| 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 | + | 0.7369 | 73.69% |
| P-glycoprotein inhibitior | + | 0.7160 | 71.60% |
| 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 | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7054 | 70.54% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8977 | 89.77% |
| 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 | + | 0.6942 | 69.42% |
| 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 | + | 0.7732 | 77.32% |
| Androgen receptor binding | + | 0.6165 | 61.65% |
| Thyroid receptor binding | - | 0.5288 | 52.88% |
| Glucocorticoid receptor binding | + | 0.5654 | 56.54% |
| Aromatase binding | + | 0.5222 | 52.22% |
| PPAR gamma | + | 0.6985 | 69.85% |
| Honey bee toxicity | - | 0.8302 | 83.02% |
| Biodegradation | - | 0.5500 | 55.00% |
| 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 | 146683728 |
| LOTUS | LTS0005529 |
| wikiData | Q105224831 |