CID 5458626
| Internal ID | 6e57b16a-e070-46b5-821a-4599765ab830 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (2R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
| SMILES (Canonical) | C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2[C@H](C3[C@H]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11?,31-,34-,35-,36?/m1/s1 |
| InChI Key | UDYKDZHZAKSYCO-OHJDNFKWSA-N |
| Popularity | 48 references in papers |
| Molecular Formula | C41H26O26 |
| Molecular Weight | 934.60 g/mol |
| Exact Mass | 934.07123093 g/mol |
| Topological Polar Surface Area (TPSA) | 455.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 0 |
| NSC297812 |
| 36001-47-5 |
| SCHEMBL12477889 |
| AKOS040734998 |
| (2R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-Hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6488 | 64.88% |
| Caco-2 | - | 0.8962 | 89.62% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6037 | 60.37% |
| OATP2B1 inhibitior | - | 0.5609 | 56.09% |
| OATP1B1 inhibitior | + | 0.8211 | 82.11% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8001 | 80.01% |
| P-glycoprotein inhibitior | + | 0.6871 | 68.71% |
| P-glycoprotein substrate | - | 0.7293 | 72.93% |
| CYP3A4 substrate | + | 0.5622 | 56.22% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8235 | 82.35% |
| CYP3A4 inhibition | - | 0.8546 | 85.46% |
| CYP2C9 inhibition | - | 0.8746 | 87.46% |
| CYP2C19 inhibition | - | 0.9173 | 91.73% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.8556 | 85.56% |
| CYP2C8 inhibition | - | 0.6057 | 60.57% |
| CYP inhibitory promiscuity | - | 0.9498 | 94.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7242 | 72.42% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8595 | 85.95% |
| Skin irritation | - | 0.7135 | 71.35% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | + | 0.5846 | 58.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8322 | 83.22% |
| Micronuclear | + | 0.7933 | 79.33% |
| Hepatotoxicity | - | 0.6073 | 60.73% |
| skin sensitisation | - | 0.8064 | 80.64% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6145 | 61.45% |
| Acute Oral Toxicity (c) | III | 0.3578 | 35.78% |
| Estrogen receptor binding | + | 0.7953 | 79.53% |
| Androgen receptor binding | + | 0.7217 | 72.17% |
| Thyroid receptor binding | - | 0.5128 | 51.28% |
| Glucocorticoid receptor binding | + | 0.5504 | 55.04% |
| Aromatase binding | - | 0.6122 | 61.22% |
| PPAR gamma | + | 0.6994 | 69.94% |
| Honey bee toxicity | - | 0.7154 | 71.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8741 | 87.41% |
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 | 98.35% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.05% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.61% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.27% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.45% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.41% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.09% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.86% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.74% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.69% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.81% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.16% | 96.00% |
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 | 5458626 |
| LOTUS | LTS0247655 |
| wikiData | Q105270655 |