N-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]acetamide
| Internal ID | 723e7119-cd49-4671-be1e-b0a2ecbd99fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | N-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H87NO21/c1-23(2)17-26(59)18-24(3)28-10-11-29-27-9-12-35-52(5,6)36(14-16-54(35,8)30(27)13-15-53(28,29)7)74-51-46(38(61)31(60)21-69-51)75-48-37(55-25(4)58)42(65)41(64)34(73-48)22-70-50-47(44(67)40(63)33(20-57)72-50)76-49-45(68)43(66)39(62)32(19-56)71-49/h17,24,28-29,31-51,56-57,60-68H,9-16,18-22H2,1-8H3,(H,55,58)/t24-,28-,29+,31-,32-,33-,34-,35+,36+,37-,38+,39-,40-,41-,42-,43+,44+,45-,46-,47-,48+,49+,50-,51+,53-,54-/m1/s1 |
| InChI Key | BGAMVMFZWCXXEX-IYHGBTCSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C54H87NO21 |
| Molecular Weight | 1086.30 g/mol |
| Exact Mass | 1085.57705878 g/mol |
| Topological Polar Surface Area (TPSA) | 343.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.65 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of N-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/570582d0-8662-11ee-9de2-0fbfaef589ed.jpg "2D Structure of N-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6161 | 61.61% |
| Caco-2 | - | 0.8715 | 87.15% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7315 | 73.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7639 | 76.39% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.9312 | 93.12% |
| OCT2 inhibitior | - | 0.8276 | 82.76% |
| BSEP inhibitior | + | 0.9296 | 92.96% |
| P-glycoprotein inhibitior | + | 0.7450 | 74.50% |
| P-glycoprotein substrate | + | 0.6521 | 65.21% |
| CYP3A4 substrate | + | 0.7398 | 73.98% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8879 | 88.79% |
| CYP3A4 inhibition | - | 0.9036 | 90.36% |
| CYP2C9 inhibition | - | 0.8851 | 88.51% |
| CYP2C19 inhibition | - | 0.8971 | 89.71% |
| CYP2D6 inhibition | - | 0.9453 | 94.53% |
| CYP1A2 inhibition | - | 0.9037 | 90.37% |
| CYP2C8 inhibition | + | 0.7251 | 72.51% |
| CYP inhibitory promiscuity | - | 0.8420 | 84.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4972 | 49.72% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.7025 | 70.25% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8122 | 81.22% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6923 | 69.23% |
| skin sensitisation | - | 0.8595 | 85.95% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6652 | 66.52% |
| Acute Oral Toxicity (c) | III | 0.6762 | 67.62% |
| Estrogen receptor binding | + | 0.8276 | 82.76% |
| Androgen receptor binding | + | 0.7607 | 76.07% |
| Thyroid receptor binding | + | 0.5346 | 53.46% |
| Glucocorticoid receptor binding | + | 0.7624 | 76.24% |
| Aromatase binding | + | 0.6545 | 65.45% |
| PPAR gamma | + | 0.8269 | 82.69% |
| Honey bee toxicity | - | 0.6458 | 64.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9277 | 92.77% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.94% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.01% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.37% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.71% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 91.59% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.97% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 88.92% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.54% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.53% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.62% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.60% | 95.83% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.20% | 90.17% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.56% | 95.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.28% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.50% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.34% | 96.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.92% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.70% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.35% | 92.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.25% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.77% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.65% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.80% | 91.07% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.78% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.71% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.44% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.42% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.42% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 70695187 |
| LOTUS | LTS0010550 |
| wikiData | Q104935140 |