[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[(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-2-yl]methyl hydrogen sulfate
| Internal ID | 6dac4562-177c-4f41-a8aa-32b60b648c39 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[(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-2-yl]methyl hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H66O16S/c1-20(2)14-21-16-51-41-18-40(19-52-41)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)56-35-31(46)32(29(44)24(55-35)17-53-58(48,49)50)57-34-30(45)28(43)23(15-42)54-34/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 | JTWVMELOPRBCGZ-YBYNYKSVSA-N |
| Popularity | 2 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 | 2.60 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[(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-2-yl]methyl hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/b8482b30-8411-11ee-9ba0-cfa7626104ba.jpg "2D Structure of [(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[(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-2-yl]methyl hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7791 | 77.91% |
| Caco-2 | - | 0.8823 | 88.23% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5165 | 51.65% |
| OATP2B1 inhibitior | - | 0.8748 | 87.48% |
| OATP1B1 inhibitior | + | 0.8322 | 83.22% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7075 | 70.75% |
| P-glycoprotein inhibitior | + | 0.7619 | 76.19% |
| P-glycoprotein substrate | + | 0.5342 | 53.42% |
| CYP3A4 substrate | + | 0.7447 | 74.47% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.8920 | 89.20% |
| CYP2C9 inhibition | - | 0.7538 | 75.38% |
| CYP2C19 inhibition | - | 0.7184 | 71.84% |
| CYP2D6 inhibition | - | 0.8721 | 87.21% |
| CYP1A2 inhibition | - | 0.7441 | 74.41% |
| CYP2C8 inhibition | + | 0.6931 | 69.31% |
| CYP inhibitory promiscuity | - | 0.8363 | 83.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5503 | 55.03% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9078 | 90.78% |
| Skin irritation | - | 0.7548 | 75.48% |
| Skin corrosion | - | 0.9095 | 90.95% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7719 | 77.19% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.8098 | 80.98% |
| skin sensitisation | - | 0.8447 | 84.47% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7976 | 79.76% |
| Acute Oral Toxicity (c) | III | 0.5810 | 58.10% |
| Estrogen receptor binding | + | 0.7726 | 77.26% |
| Androgen receptor binding | + | 0.7614 | 76.14% |
| Thyroid receptor binding | - | 0.5767 | 57.67% |
| Glucocorticoid receptor binding | + | 0.7090 | 70.90% |
| Aromatase binding | + | 0.6401 | 64.01% |
| PPAR gamma | + | 0.7552 | 75.52% |
| Honey bee toxicity | - | 0.5723 | 57.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.23% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.09% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.90% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.84% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.45% | 95.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.70% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.32% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.87% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.52% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.25% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.20% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.05% | 94.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.33% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.27% | 97.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.10% | 92.97% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.84% | 95.83% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.35% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.11% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.04% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.92% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.99% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.63% | 86.92% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.50% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.10% | 96.90% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.81% | 97.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.79% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.69% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.29% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.28% | 96.43% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.42% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.27% | 96.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.12% | 92.32% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.45% | 97.28% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.37% | 96.95% |
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.
| Bacopa monnieri |
| PubChem | 162986465 |
| LOTUS | LTS0232897 |
| wikiData | Q105135055 |