(1R,9R,11S,12R,20R,22S,23S,24S,25S,26S)-11,22,23,24,25,26-hexahydroxy-2,7,10,13,18,21-hexaoxatricyclo[18.2.2.29,12]hexacosane-3,6,14,17-tetrone
| Internal ID | 932cad37-36c0-45fe-8279-ead593f50474 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,9R,11S,12R,20R,22S,23S,24S,25S,26S)-11,22,23,24,25,26-hexahydroxy-2,7,10,13,18,21-hexaoxatricyclo[18.2.2.29,12]hexacosane-3,6,14,17-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O16/c21-9-1-3-11(23)35-17-15(27)14(26)8(34-19(17)29)6-32-10(22)2-4-12(24)36-18-16(28)13(25)7(5-31-9)33-20(18)30/h7-8,13-20,25-30H,1-6H2/t7-,8-,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1 |
| InChI Key | OMSIYKJUGUSRKO-PFECAXNHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H28O16 |
| Molecular Weight | 524.40 g/mol |
| Exact Mass | 524.13773480 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -4.70 |
| Atomic LogP (AlogP) | -4.65 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| CHEMBL5197722 |
![2D Structure of (1R,9R,11S,12R,20R,22S,23S,24S,25S,26S)-11,22,23,24,25,26-hexahydroxy-2,7,10,13,18,21-hexaoxatricyclo[18.2.2.29,12]hexacosane-3,6,14,17-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/0ab61c60-85c3-11ee-b6bd-452cb6965e21.jpg "2D Structure of (1R,9R,11S,12R,20R,22S,23S,24S,25S,26S)-11,22,23,24,25,26-hexahydroxy-2,7,10,13,18,21-hexaoxatricyclo[18.2.2.29,12]hexacosane-3,6,14,17-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8927 | 89.27% |
| Caco-2 | - | 0.8777 | 87.77% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8388 | 83.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4948 | 49.48% |
| P-glycoprotein inhibitior | - | 0.5193 | 51.93% |
| P-glycoprotein substrate | - | 0.9331 | 93.31% |
| CYP3A4 substrate | - | 0.5833 | 58.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | - | 0.9638 | 96.38% |
| CYP2C9 inhibition | - | 0.9156 | 91.56% |
| CYP2C19 inhibition | - | 0.8905 | 89.05% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.9223 | 92.23% |
| CYP2C8 inhibition | - | 0.9795 | 97.95% |
| CYP inhibitory promiscuity | - | 0.9956 | 99.56% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6956 | 69.56% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8610 | 86.10% |
| Skin irritation | - | 0.8536 | 85.36% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4531 | 45.31% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9455 | 94.55% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5790 | 57.90% |
| Acute Oral Toxicity (c) | IV | 0.4703 | 47.03% |
| Estrogen receptor binding | + | 0.5706 | 57.06% |
| Androgen receptor binding | - | 0.6646 | 66.46% |
| Thyroid receptor binding | - | 0.5832 | 58.32% |
| Glucocorticoid receptor binding | - | 0.5626 | 56.26% |
| Aromatase binding | - | 0.5730 | 57.30% |
| PPAR gamma | - | 0.5347 | 53.47% |
| Honey bee toxicity | - | 0.7675 | 76.75% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4265 | 42.65% |
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 | 94.53% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.19% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.94% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.75% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
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 | 54764073 |
| LOTUS | LTS0102570 |
| wikiData | Q77518976 |