Dipotassium carboxyatractyloside
| Internal ID | 586696a3-066a-4921-9d3b-a814d9f53bea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | dipotassium;(1S,9R,13R,15R)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)[O-])C(=O)[O-])C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+] |
| SMILES (Isomeric) | CC(C)CC(=O)OC1C(C(C(OC1OC2C[C@@]3(C4CC[C@@H]5C[C@]4(CCC3C(C2)(C(=O)[O-])C(=O)[O-])[C@@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+] |
| InChI | InChI=1S/C31H46O18S2.2K/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38;;/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/t16-,17?,18?,19?,20?,22?,23?,24?,25-,26?,29-,30+;;/m1../s1 |
| InChI Key | FPJGZZYAZUKPAD-NBKMCPERSA-L |
| Popularity | 264 references in papers |
| Molecular Formula | C31H44K2O18S2 |
| Molecular Weight | 847.00 g/mol |
| Exact Mass | 846.1243199 g/mol |
| Topological Polar Surface Area (TPSA) | 309.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -7.54 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| Gummiferin |
| 35988-26-2 |
| CAT dipotassium salt |
| dipotassium;(1S,9R,13R,15R)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylate |
| Potassium carboxyatractyloside |
| EINECS 251-444-9 |
| Carboxyatractyloside Potassium Salt |
| DTXSID90275386 |
| 35988-42-2 (non-salt) |
| Kaur-16-ene-18,19-dioic acid, 15-hydroxy-2-((2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl)oxy)-, dipotassium salt, (2-beta,15-alpha)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8324 | 83.24% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4692 | 46.92% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.8889 | 88.89% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8776 | 87.76% |
| BSEP inhibitior | + | 0.8337 | 83.37% |
| P-glycoprotein inhibitior | + | 0.7120 | 71.20% |
| P-glycoprotein substrate | + | 0.5649 | 56.49% |
| CYP3A4 substrate | + | 0.7059 | 70.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8677 | 86.77% |
| CYP3A4 inhibition | - | 0.8538 | 85.38% |
| CYP2C9 inhibition | - | 0.7130 | 71.30% |
| CYP2C19 inhibition | - | 0.6838 | 68.38% |
| CYP2D6 inhibition | - | 0.8633 | 86.33% |
| CYP1A2 inhibition | - | 0.6864 | 68.64% |
| CYP2C8 inhibition | + | 0.5885 | 58.85% |
| CYP inhibitory promiscuity | - | 0.8264 | 82.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.6017 | 60.17% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9093 | 90.93% |
| Skin irritation | - | 0.7567 | 75.67% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8155 | 81.55% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8432 | 84.32% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7113 | 71.13% |
| Acute Oral Toxicity (c) | III | 0.5740 | 57.40% |
| Estrogen receptor binding | + | 0.7538 | 75.38% |
| Androgen receptor binding | + | 0.7188 | 71.88% |
| Thyroid receptor binding | - | 0.5449 | 54.49% |
| Glucocorticoid receptor binding | + | 0.6366 | 63.66% |
| Aromatase binding | + | 0.6066 | 60.66% |
| PPAR gamma | + | 0.6584 | 65.84% |
| Honey bee toxicity | - | 0.6958 | 69.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6605 | 66.05% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.00% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.22% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.00% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.44% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.92% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.12% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.88% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.45% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.68% | 94.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.96% | 94.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.85% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.76% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.29% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.14% | 96.21% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.10% | 91.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.79% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.52% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.47% | 92.97% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.91% | 82.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.89% | 92.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.82% | 97.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.55% | 95.83% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.29% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.18% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.12% | 89.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.04% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.92% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.43% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.38% | 97.47% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.09% | 92.32% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.43% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.17% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.90% | 96.47% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.73% | 94.97% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.49% | 96.77% |
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.
To see more specific details click the taxa you are interested in.
| Xanthium strumarium |
| Xanthium strumarium subsp. strumarium |