Bacopaside III
| Internal ID | b51a4c41-78b8-40d3-9fef-fcc1843c15ed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(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-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate |
| SMILES (Canonical) | CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)COS(=O)(=O)O)O)O)O)O)C)C)C |
| SMILES (Isomeric) | CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COS(=O)(=O)O)O)O)O)O)C)C)C |
| InChI | InChI=1S/C41H66O16S/c1-20(2)14-21-15-52-41-18-40(19-53-41)22(33(41)39(21,7)47)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)56-34-31(46)32(23(42)16-51-34)57-35-30(45)29(44)28(43)24(55-35)17-54-58(48,49)50/h14,21-35,42-47H,8-13,15-19H2,1-7H3,(H,48,49,50)/t21-,22-,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+,35+,37+,38-,39+,40+,41-/m1/s1 |
| InChI Key | JZAZJIXVJNAOQD-HYXREVLBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C41H66O16S |
| Molecular Weight | 847.00 g/mol |
| Exact Mass | 846.40715719 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| SCHEMBL503618 |
| [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3,5-Dihydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(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-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate |
| 478036-60-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8252 | 82.52% |
| Caco-2 | - | 0.8811 | 88.11% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5056 | 50.56% |
| OATP2B1 inhibitior | - | 0.8759 | 87.59% |
| OATP1B1 inhibitior | + | 0.8244 | 82.44% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6322 | 63.22% |
| P-glycoprotein inhibitior | + | 0.7581 | 75.81% |
| P-glycoprotein substrate | + | 0.5891 | 58.91% |
| CYP3A4 substrate | + | 0.7515 | 75.15% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | - | 0.8687 | 86.87% |
| CYP2C9 inhibition | - | 0.7553 | 75.53% |
| CYP2C19 inhibition | - | 0.7178 | 71.78% |
| CYP2D6 inhibition | - | 0.8710 | 87.10% |
| CYP1A2 inhibition | - | 0.7520 | 75.20% |
| CYP2C8 inhibition | + | 0.7039 | 70.39% |
| CYP inhibitory promiscuity | - | 0.8648 | 86.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5470 | 54.70% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9083 | 90.83% |
| Skin irritation | - | 0.7491 | 74.91% |
| Skin corrosion | - | 0.9052 | 90.52% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7565 | 75.65% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.8176 | 81.76% |
| skin sensitisation | - | 0.8409 | 84.09% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9214 | 92.14% |
| Acute Oral Toxicity (c) | III | 0.5736 | 57.36% |
| Estrogen receptor binding | + | 0.7686 | 76.86% |
| Androgen receptor binding | + | 0.7486 | 74.86% |
| Thyroid receptor binding | - | 0.5390 | 53.90% |
| Glucocorticoid receptor binding | + | 0.7079 | 70.79% |
| Aromatase binding | + | 0.6168 | 61.68% |
| PPAR gamma | + | 0.7692 | 76.92% |
| Honey bee toxicity | - | 0.5733 | 57.33% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5445 | 54.45% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 | 95.96% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 95.81% | 95.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.62% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.36% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.78% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.52% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.34% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.79% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.13% | 92.94% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.14% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.91% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.82% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.73% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.01% | 97.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.88% | 85.31% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.43% | 94.33% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.81% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.45% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.29% | 97.28% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.92% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.71% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.96% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.69% | 91.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.53% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.41% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.09% | 82.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.72% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.73% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.42% | 96.95% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.39% | 99.17% |
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.
| PubChem | 15922618 |
| NPASS | NPC68440 |
| LOTUS | LTS0136252 |
| wikiData | Q105137324 |