Cyclocalopin D
| Internal ID | 15533086-d4be-4e81-9ef5-f736fe807f04 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [(1S,2R,3S,7S,9R,11S,14S)-14-hydroxy-3,9-dimethyl-6-oxo-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadec-12-en-12-yl]methyl acetate |
| SMILES (Canonical) | CC1COC(=O)C2C1C34CC(C(=C(C3O)OC5C(C(C(C(O5)CO)O)O)O)COC(=O)C)OC4(O2)C |
| SMILES (Isomeric) | C[C@@H]1COC(=O)[C@@H]2[C@H]1[C@@]34C[C@@H](C(=C([C@H]3O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)COC(=O)C)O[C@@]4(O2)C |
| InChI | InChI=1S/C23H32O13/c1-8-6-32-20(30)18-13(8)23-4-11(35-22(23,3)36-18)10(7-31-9(2)25)17(19(23)29)34-21-16(28)15(27)14(26)12(5-24)33-21/h8,11-16,18-19,21,24,26-29H,4-7H2,1-3H3/t8-,11+,12-,13+,14-,15+,16-,18+,19-,21-,22-,23+/m1/s1 |
| InChI Key | PDSOUSYYTLHECG-AYJSDROWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O13 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -2.31 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| CHEBI:191996 |
| [(1S,2R,3S,7S,9R,11S,14S)-14-hydroxy-3,9-dimethyl-6-oxo-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadec-12-en-12-yl]methyl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7344 | 73.44% |
| Caco-2 | - | 0.8488 | 84.88% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7619 | 76.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8644 | 86.44% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5751 | 57.51% |
| P-glycoprotein inhibitior | - | 0.5851 | 58.51% |
| P-glycoprotein substrate | - | 0.5739 | 57.39% |
| CYP3A4 substrate | + | 0.6932 | 69.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.8925 | 89.25% |
| CYP2C9 inhibition | - | 0.8789 | 87.89% |
| CYP2C19 inhibition | - | 0.8877 | 88.77% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.8900 | 89.00% |
| CYP2C8 inhibition | + | 0.5373 | 53.73% |
| CYP inhibitory promiscuity | - | 0.9067 | 90.67% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6290 | 62.90% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9180 | 91.80% |
| Skin irritation | - | 0.6203 | 62.03% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5820 | 58.20% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8979 | 89.79% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7139 | 71.39% |
| Acute Oral Toxicity (c) | I | 0.5195 | 51.95% |
| Estrogen receptor binding | + | 0.7353 | 73.53% |
| Androgen receptor binding | + | 0.7284 | 72.84% |
| Thyroid receptor binding | - | 0.4876 | 48.76% |
| Glucocorticoid receptor binding | + | 0.6556 | 65.56% |
| Aromatase binding | + | 0.7014 | 70.14% |
| PPAR gamma | + | 0.6723 | 67.23% |
| Honey bee toxicity | - | 0.6982 | 69.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 | 99.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.97% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 98.20% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.50% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.14% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.72% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.56% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.10% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.95% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.97% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.19% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.63% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.79% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.54% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.37% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.86% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.09% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10918320 |
| LOTUS | LTS0167868 |
| wikiData | Q104665495 |