6-O-acetyl-beta-cyclodextrin
| Internal ID | 2c48d8de-3dd4-4d54-be59-83aed5a51f7c |
| 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)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(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-10-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H72O36/c1-9(51)66-8-16-37-23(58)30(65)44(73-16)79-36-15(7-50)71-42(28(63)21(36)56)77-34-13(5-48)69-40(26(61)19(34)54)75-32-11(3-46)67-38(24(59)17(32)52)74-31-10(2-45)68-39(25(60)18(31)53)76-33-12(4-47)70-41(27(62)20(33)55)78-35-14(6-49)72-43(80-37)29(64)22(35)57/h10-50,52-65H,2-8H2,1H3/t10-,11-,12-,13-,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?,43?,44?/m1/s1 |
| InChI Key | HECSPEHQYGRENG-XHEUZJRWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C44H72O36 |
| Molecular Weight | 1177.00 g/mol |
| Exact Mass | 1176.3803286 g/mol |
| Topological Polar Surface Area (TPSA) | 560.00 Ų |
| XlogP | -14.40 |
| Atomic LogP (AlogP) | -14.66 |
| H-Bond Acceptor | 36 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 8 |
| RefChem:105125 |
| ((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)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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 |
| ((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)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(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-10-yl)methyl acetate |
| [(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)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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 |
| [(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)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(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-10-yl]methyl acetate |
| CHEBI:213361 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6560 | 65.60% |
| Caco-2 | - | 0.8762 | 87.62% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7337 | 73.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8759 | 87.59% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7103 | 71.03% |
| P-glycoprotein inhibitior | + | 0.6490 | 64.90% |
| 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 | - | 0.9817 | 98.17% |
| CYP2C9 inhibition | - | 0.9496 | 94.96% |
| CYP2C19 inhibition | - | 0.9293 | 92.93% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.9232 | 92.32% |
| CYP2C8 inhibition | - | 0.9397 | 93.97% |
| CYP inhibitory promiscuity | - | 0.9227 | 92.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6930 | 69.30% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9025 | 90.25% |
| Skin irritation | - | 0.8481 | 84.81% |
| Skin corrosion | - | 0.9623 | 96.23% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7494 | 74.94% |
| Micronuclear | - | 0.7541 | 75.41% |
| Hepatotoxicity | - | 0.6018 | 60.18% |
| skin sensitisation | - | 0.9381 | 93.81% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7751 | 77.51% |
| Acute Oral Toxicity (c) | III | 0.4926 | 49.26% |
| Estrogen receptor binding | + | 0.7404 | 74.04% |
| Androgen receptor binding | + | 0.5854 | 58.54% |
| Thyroid receptor binding | - | 0.5726 | 57.26% |
| Glucocorticoid receptor binding | - | 0.6323 | 63.23% |
| Aromatase binding | + | 0.5242 | 52.42% |
| PPAR gamma | + | 0.6292 | 62.92% |
| Honey bee toxicity | - | 0.8302 | 83.02% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8255 | 82.55% |
| Fish aquatic toxicity | - | 0.6713 | 67.13% |
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 | 146683726 |
| LOTUS | LTS0118519 |
| wikiData | Q105109479 |