CID 139585554
| Internal ID | c4de0375-44db-45cc-882f-2e97ae4dd282 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.010,15]hexatriaconta-1(32),10(15),11,13,33,35-hexaene-2,6,16,20,24,28-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H44O16/c1-17-7-23-13-25(37)15-27(39)33(23)35(45)51-21(5)11-31(43)48-18(2)8-24-14-26(38)16-28(40)34(24)36(46)52-22(6)12-32(44)50-20(4)10-30(42)49-19(3)9-29(41)47-17/h13-22,37-40H,7-12H2,1-6H3 |
| InChI Key | XCAAHKTWYRWNTL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H44O16 |
| Molecular Weight | 732.70 g/mol |
| Exact Mass | 732.26293531 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8056 | 80.56% |
| Caco-2 | - | 0.8122 | 81.22% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7343 | 73.43% |
| OATP2B1 inhibitior | - | 0.5710 | 57.10% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.8784 | 87.84% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9220 | 92.20% |
| P-glycoprotein inhibitior | + | 0.7738 | 77.38% |
| P-glycoprotein substrate | - | 0.9142 | 91.42% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8616 | 86.16% |
| CYP3A4 inhibition | - | 0.6815 | 68.15% |
| CYP2C9 inhibition | - | 0.6524 | 65.24% |
| CYP2C19 inhibition | - | 0.8668 | 86.68% |
| CYP2D6 inhibition | - | 0.8998 | 89.98% |
| CYP1A2 inhibition | - | 0.7153 | 71.53% |
| CYP2C8 inhibition | - | 0.8302 | 83.02% |
| CYP inhibitory promiscuity | - | 0.8903 | 89.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8754 | 87.54% |
| Carcinogenicity (trinary) | Non-required | 0.6395 | 63.95% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.7753 | 77.53% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7938 | 79.38% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.7573 | 75.73% |
| skin sensitisation | - | 0.8714 | 87.14% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6491 | 64.91% |
| Acute Oral Toxicity (c) | III | 0.4436 | 44.36% |
| Estrogen receptor binding | + | 0.7558 | 75.58% |
| Androgen receptor binding | + | 0.7559 | 75.59% |
| Thyroid receptor binding | + | 0.5445 | 54.45% |
| Glucocorticoid receptor binding | + | 0.7565 | 75.65% |
| Aromatase binding | + | 0.6170 | 61.70% |
| PPAR gamma | + | 0.6218 | 62.18% |
| Honey bee toxicity | - | 0.9296 | 92.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 | 97.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.57% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.59% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.54% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.44% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.00% | 86.33% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.73% | 96.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.61% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.14% | 95.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.40% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.16% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585554 |
| LOTUS | LTS0256241 |
| wikiData | Q77425061 |