Bacopaside N1
| Internal ID | 22817eb0-2958-4ea1-aff3-a4bd6ff4c739 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)(C)O)C |
| SMILES (Isomeric) | CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)(C)O)C |
| InChI | InChI=1S/C42H68O14/c1-20(2)14-21-15-40(7,50)34-22-8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,6)41(22)18-42(34,56-21)51-19-41)54-36-32(49)33(29(46)24(17-44)53-36)55-35-31(48)30(47)28(45)23(16-43)52-35/h14,21-36,43-50H,8-13,15-19H2,1-7H3/t21-,22+,23+,24+,25-,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,36-,38-,39+,40-,41-,42-/m0/s1 |
| InChI Key | SVQXVHMYGCMXPS-MKDZWUQGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H68O14 |
| Molecular Weight | 797.00 g/mol |
| Exact Mass | 796.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 7 |
| 871706-74-0 |
| HY-N8222 |
| AKOS040758413 |
| CS-0140325 |
| E89047 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7395 | 73.95% |
| Caco-2 | - | 0.8833 | 88.33% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7487 | 74.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8502 | 85.02% |
| OATP1B3 inhibitior | + | 0.8885 | 88.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6488 | 64.88% |
| P-glycoprotein inhibitior | + | 0.7577 | 75.77% |
| P-glycoprotein substrate | - | 0.6053 | 60.53% |
| CYP3A4 substrate | + | 0.7394 | 73.94% |
| CYP2C9 substrate | - | 0.7915 | 79.15% |
| CYP2D6 substrate | - | 0.8348 | 83.48% |
| CYP3A4 inhibition | - | 0.9226 | 92.26% |
| CYP2C9 inhibition | - | 0.8642 | 86.42% |
| CYP2C19 inhibition | - | 0.9010 | 90.10% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.9012 | 90.12% |
| CYP2C8 inhibition | + | 0.6894 | 68.94% |
| CYP inhibitory promiscuity | - | 0.9197 | 91.97% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5717 | 57.17% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9092 | 90.92% |
| Skin irritation | - | 0.5769 | 57.69% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8144 | 81.44% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8994 | 89.94% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7173 | 71.73% |
| Acute Oral Toxicity (c) | I | 0.6698 | 66.98% |
| Estrogen receptor binding | + | 0.7289 | 72.89% |
| Androgen receptor binding | + | 0.7671 | 76.71% |
| Thyroid receptor binding | - | 0.5791 | 57.91% |
| Glucocorticoid receptor binding | + | 0.6339 | 63.39% |
| Aromatase binding | + | 0.6633 | 66.33% |
| PPAR gamma | + | 0.7335 | 73.35% |
| Honey bee toxicity | - | 0.5833 | 58.33% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9306 | 93.06% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.09% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.77% | 97.25% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 90.77% | 97.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.02% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.38% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.92% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.89% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.82% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.77% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.85% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.37% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.70% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.47% | 98.95% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.91% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.77% | 92.62% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.38% | 92.97% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.17% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.48% | 85.30% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.96% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.93% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.75% | 91.03% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.54% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.27% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.26% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.82% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.64% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.41% | 96.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.34% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.23% | 96.95% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.72% | 95.92% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.68% | 98.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.55% | 98.10% |
| CHEMBL3589 | P55263 | Adenosine kinase | 80.44% | 98.05% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.04% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11949626 |
| NPASS | NPC209713 |
| LOTUS | LTS0242696 |
| wikiData | Q105262385 |