[(1S,4R,5S,6R,8R,10S,12S,13S,15S,16R,18S,21R)-18-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-ethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate
| Internal ID | 2b541b9a-ee2f-4191-994e-4c96b1029ed8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,4R,5S,6R,8R,10S,12S,13S,15S,16R,18S,21R)-18-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-ethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H66O14/c1-8-49-27-13-19(2)28-23(52-27)15-39(7)25-14-22(51-20(3)43)34-37(4,5)26(9-10-41(34)18-40(25,41)12-11-38(28,39)6)54-36-33(29(45)21(44)17-50-36)55-35-32(48)31(47)30(46)24(16-42)53-35/h19,21-36,42,44-48H,8-18H2,1-7H3/t19-,21-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31+,32-,33-,34+,35+,36+,38-,39+,40+,41-/m1/s1 |
| InChI Key | AAVVDLGPMLXVHE-UPDUYBERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H66O14 |
| Molecular Weight | 783.00 g/mol |
| Exact Mass | 782.44525677 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,5S,6R,8R,10S,12S,13S,15S,16R,18S,21R)-18-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-ethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e8808730-8546-11ee-8a93-9d046a6bea33.jpg "2D Structure of [(1S,4R,5S,6R,8R,10S,12S,13S,15S,16R,18S,21R)-18-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-ethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7409 | 74.09% |
| Caco-2 | - | 0.8870 | 88.70% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6439 | 64.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8197 | 81.97% |
| OATP1B3 inhibitior | + | 0.8951 | 89.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6063 | 60.63% |
| P-glycoprotein inhibitior | + | 0.7537 | 75.37% |
| P-glycoprotein substrate | + | 0.6092 | 60.92% |
| CYP3A4 substrate | + | 0.7431 | 74.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.8425 | 84.25% |
| CYP2C9 inhibition | - | 0.7564 | 75.64% |
| CYP2C19 inhibition | - | 0.8263 | 82.63% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.8869 | 88.69% |
| CYP2C8 inhibition | + | 0.7274 | 72.74% |
| CYP inhibitory promiscuity | - | 0.9533 | 95.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6934 | 69.34% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.6878 | 68.78% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6806 | 68.06% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7119 | 71.19% |
| skin sensitisation | - | 0.9110 | 91.10% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4631 | 46.31% |
| Acute Oral Toxicity (c) | I | 0.3917 | 39.17% |
| Estrogen receptor binding | + | 0.7438 | 74.38% |
| Androgen receptor binding | + | 0.7355 | 73.55% |
| Thyroid receptor binding | - | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | + | 0.6337 | 63.37% |
| Aromatase binding | + | 0.6691 | 66.91% |
| PPAR gamma | + | 0.7262 | 72.62% |
| Honey bee toxicity | - | 0.6061 | 60.61% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 0.9003 | 90.03% |
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 | 98.23% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.33% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.41% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.86% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.25% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.75% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.39% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.86% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.14% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.11% | 98.75% |
| CHEMBL204 | P00734 | Thrombin | 90.06% | 96.01% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.89% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.77% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.70% | 82.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.57% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.86% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.85% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.70% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.39% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.01% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.77% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.72% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.95% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.70% | 95.58% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.34% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.03% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.86% | 89.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.90% | 92.86% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.22% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.21% | 89.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.47% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.89% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.87% | 94.80% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.38% | 97.50% |
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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| There are no matching plants. |
| PubChem | 162994251 |
| LOTUS | LTS0019411 |
| wikiData | Q104908395 |