Cladosporin 8-O-alpha-ribofuransoide
| Internal ID | 2f66f92c-8037-4faa-b69c-61e4024c3f0d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (3R)-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroxy-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1CCCC(O1)CC2CC3=C(C(=CC(=C3)O)OC4C(C(C(O4)CO)O)O)C(=O)O2 |
| SMILES (Isomeric) | C[C@H]1CCC[C@@H](O1)C[C@H]2CC3=C(C(=CC(=C3)O)O[C@@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=O)O2 |
| InChI | InChI=1S/C21H28O9/c1-10-3-2-4-13(27-10)8-14-6-11-5-12(23)7-15(17(11)20(26)28-14)29-21-19(25)18(24)16(9-22)30-21/h5,7,10,13-14,16,18-19,21-25H,2-4,6,8-9H2,1H3/t10-,13+,14+,16+,18+,19+,21-/m0/s1 |
| InChI Key | UPNGLWVUIIOJCW-QZOKDQRNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28O9 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.64 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| Cladosporin 8-O-alpha-ribofuransoide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7745 | 77.45% |
| Caco-2 | - | 0.8024 | 80.24% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8198 | 81.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8147 | 81.47% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9373 | 93.73% |
| P-glycoprotein inhibitior | - | 0.7191 | 71.91% |
| P-glycoprotein substrate | - | 0.7619 | 76.19% |
| CYP3A4 substrate | + | 0.6433 | 64.33% |
| CYP2C9 substrate | - | 0.6198 | 61.98% |
| CYP2D6 substrate | - | 0.8643 | 86.43% |
| CYP3A4 inhibition | - | 0.8057 | 80.57% |
| CYP2C9 inhibition | - | 0.8659 | 86.59% |
| CYP2C19 inhibition | - | 0.7256 | 72.56% |
| CYP2D6 inhibition | - | 0.8866 | 88.66% |
| CYP1A2 inhibition | - | 0.5898 | 58.98% |
| CYP2C8 inhibition | - | 0.6610 | 66.10% |
| CYP inhibitory promiscuity | - | 0.7838 | 78.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6645 | 66.45% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9185 | 91.85% |
| Skin irritation | - | 0.7485 | 74.85% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | - | 0.6240 | 62.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4790 | 47.90% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6009 | 60.09% |
| Acute Oral Toxicity (c) | III | 0.5131 | 51.31% |
| Estrogen receptor binding | + | 0.6801 | 68.01% |
| Androgen receptor binding | + | 0.5238 | 52.38% |
| Thyroid receptor binding | - | 0.6478 | 64.78% |
| Glucocorticoid receptor binding | + | 0.6347 | 63.47% |
| Aromatase binding | + | 0.5307 | 53.07% |
| PPAR gamma | - | 0.4929 | 49.29% |
| Honey bee toxicity | - | 0.8407 | 84.07% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 | 98.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.03% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.67% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.09% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.34% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.23% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.57% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.07% | 91.49% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.90% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.64% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.79% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.60% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.28% | 99.17% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.46% | 95.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.80% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.34% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.32% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.08% | 100.00% |
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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| PubChem | 127025235 |
| LOTUS | LTS0073615 |
| wikiData | Q77500247 |