Colletobredin D
| Internal ID | 5776194e-096c-474c-920e-6d29462254d6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(3S)-5-chloro-8-hydroxy-7-methyl-3-pentyl-3,4-dihydro-1H-isochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CCCCCC1CC2=C(CO1)C(=C(C(=C2Cl)OC3C(C(C(C(O3)CO)O)O)O)C)O |
| SMILES (Isomeric) | CCCCC[C@H]1CC2=C(CO1)C(=C(C(=C2Cl)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O |
| InChI | InChI=1S/C21H31ClO8/c1-3-4-5-6-11-7-12-13(9-28-11)16(24)10(2)20(15(12)22)30-21-19(27)18(26)17(25)14(8-23)29-21/h11,14,17-19,21,23-27H,3-9H2,1-2H3/t11-,14+,17+,18-,19+,21-/m0/s1 |
| InChI Key | DHTAEMPKNODJAP-KFYOOSJMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H31ClO8 |
| Molecular Weight | 446.90 g/mol |
| Exact Mass | 446.1707456 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7766 | 77.66% |
| Caco-2 | - | 0.7690 | 76.90% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6340 | 63.40% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8435 | 84.35% |
| OATP1B3 inhibitior | + | 0.8797 | 87.97% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7893 | 78.93% |
| P-glycoprotein inhibitior | - | 0.6803 | 68.03% |
| P-glycoprotein substrate | - | 0.6119 | 61.19% |
| CYP3A4 substrate | + | 0.6582 | 65.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8011 | 80.11% |
| CYP3A4 inhibition | - | 0.8925 | 89.25% |
| CYP2C9 inhibition | - | 0.7959 | 79.59% |
| CYP2C19 inhibition | - | 0.6537 | 65.37% |
| CYP2D6 inhibition | - | 0.8624 | 86.24% |
| CYP1A2 inhibition | - | 0.5721 | 57.21% |
| CYP2C8 inhibition | + | 0.6780 | 67.80% |
| CYP inhibitory promiscuity | - | 0.7135 | 71.35% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8338 | 83.38% |
| Carcinogenicity (trinary) | Non-required | 0.6607 | 66.07% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9379 | 93.79% |
| Skin irritation | - | 0.7674 | 76.74% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.5878 | 58.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4884 | 48.84% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6394 | 63.94% |
| skin sensitisation | - | 0.8657 | 86.57% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5955 | 59.55% |
| Acute Oral Toxicity (c) | III | 0.4788 | 47.88% |
| Estrogen receptor binding | + | 0.6796 | 67.96% |
| Androgen receptor binding | + | 0.6333 | 63.33% |
| Thyroid receptor binding | + | 0.5911 | 59.11% |
| Glucocorticoid receptor binding | + | 0.6536 | 65.36% |
| Aromatase binding | + | 0.6730 | 67.30% |
| PPAR gamma | + | 0.5284 | 52.84% |
| Honey bee toxicity | - | 0.8863 | 88.63% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5003 | 50.03% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 98.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.54% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.77% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.38% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.03% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.95% | 89.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.55% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.84% | 99.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.43% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.78% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.32% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.71% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.58% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.92% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.83% | 95.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.57% | 96.37% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.81% | 96.90% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.43% | 92.86% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.78% | 96.21% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.69% | 85.94% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.17% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.95% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.74% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.62% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584660 |
| LOTUS | LTS0184043 |
| wikiData | Q77373426 |