Cynanoside M
| Internal ID | 1418f712-d7cd-4af1-a61c-c87c1b568a43 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)C7=C(OC=C7)C)C)C)OC)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@H](C6=O)C7=C(OC=C7)C)C)C)OC)O |
| InChI | InChI=1S/C41H62O13/c1-20-25(13-14-48-20)26-11-12-28-27(38(26)44)10-9-24-15-30(29(42)19-41(24,28)5)52-34-17-32(46-7)39(22(3)50-34)54-36-18-33(47-8)40(23(4)51-36)53-35-16-31(45-6)37(43)21(2)49-35/h9,13-14,21-23,26-37,39-40,42-43H,10-12,15-19H2,1-8H3/t21-,22-,23+,26+,27-,28+,29-,30-,31+,32+,33+,34+,35+,36+,37-,39-,40-,41+/m1/s1 |
| InChI Key | XKWWUEUBVBEWMG-DDKWFHBYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H62O13 |
| Molecular Weight | 762.90 g/mol |
| Exact Mass | 762.41904203 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.8667 | 86.67% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7908 | 79.08% |
| OATP2B1 inhibitior | - | 0.8707 | 87.07% |
| OATP1B1 inhibitior | + | 0.8628 | 86.28% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9624 | 96.24% |
| P-glycoprotein inhibitior | + | 0.7594 | 75.94% |
| P-glycoprotein substrate | + | 0.7065 | 70.65% |
| CYP3A4 substrate | + | 0.7403 | 74.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8333 | 83.33% |
| CYP3A4 inhibition | - | 0.6700 | 67.00% |
| CYP2C9 inhibition | - | 0.8602 | 86.02% |
| CYP2C19 inhibition | - | 0.8993 | 89.93% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.7587 | 75.87% |
| CYP2C8 inhibition | + | 0.6371 | 63.71% |
| CYP inhibitory promiscuity | - | 0.8623 | 86.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4292 | 42.92% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9168 | 91.68% |
| Skin irritation | - | 0.6217 | 62.17% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7487 | 74.87% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8612 | 86.12% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5840 | 58.40% |
| Acute Oral Toxicity (c) | I | 0.4793 | 47.93% |
| Estrogen receptor binding | + | 0.8099 | 80.99% |
| Androgen receptor binding | + | 0.7370 | 73.70% |
| Thyroid receptor binding | - | 0.5296 | 52.96% |
| Glucocorticoid receptor binding | + | 0.7863 | 78.63% |
| Aromatase binding | + | 0.6928 | 69.28% |
| PPAR gamma | + | 0.7408 | 74.08% |
| Honey bee toxicity | - | 0.6440 | 64.40% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.37% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.80% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.56% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.69% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.15% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.29% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.74% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.48% | 97.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.21% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.62% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.66% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.47% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.02% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.75% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.03% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.93% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.06% | 100.00% |
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