(3S,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-acetyloxy-5,6-dimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
| Internal ID | d0bb1cd1-8de6-45cb-93fd-1b76b55b457f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-acetyloxy-5,6-dimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H77NO15/c1-23(2)46(10,63-26(5)52)19-13-24(3)27-15-20-47(42(57)58)29-11-12-32-43(6,7)33(16-17-44(32,8)28(29)14-18-45(27,47)9)61-41-39(38(56)36(54)31(22-50)60-41)62-40-34(48-25(4)51)37(55)35(53)30(21-49)59-40/h23-24,27,30-41,49-50,53-56H,11-22H2,1-10H3,(H,48,51)(H,57,58)/t24-,27-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40+,41+,44-,45-,46-,47+/m1/s1 |
| InChI Key | WMOIUTVCNAQFAG-LVSBCKQXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H77NO15 |
| Molecular Weight | 896.10 g/mol |
| Exact Mass | 895.52932075 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (3S,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-acetyloxy-5,6-dimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/12b54360-85f7-11ee-91c1-474d8745646e.jpg "2D Structure of (3S,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-acetyloxy-5,6-dimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.99% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.82% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.79% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.12% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.30% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 88.79% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.46% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.03% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.88% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.98% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.54% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.01% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.76% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.75% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.85% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.26% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.54% | 97.79% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.36% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.03% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.41% | 85.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.37% | 98.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.34% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.21% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.02% | 95.93% |
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 | 162928291 |
| LOTUS | LTS0086113 |
| wikiData | Q105308708 |