(3S,5S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
| Internal ID | c75ecd86-d481-4c25-864d-588568299889 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)OC6C(C(C(CO6)O)O)O)OC7C(C(C(C(O7)CO)O)O)NC(=O)C)C)C)C(=O)O |
| SMILES (Isomeric) | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)C)C)C(=O)O |
| InChI | InChI=1S/C50H81NO17/c1-23(2)24(3)10-11-25(4)27-15-19-50(46(61)62)29-12-13-33-47(6,7)34(16-17-48(33,8)28(29)14-18-49(27,50)9)66-45-42(68-43-35(51-26(5)54)39(59)37(57)31(20-52)64-43)41(38(58)32(21-53)65-45)67-44-40(60)36(56)30(55)22-63-44/h23,25,27,30-45,52-53,55-60H,3,10-22H2,1-2,4-9H3,(H,51,54)(H,61,62)/t25-,27-,30+,31-,32-,33-,34+,35-,36+,37-,38+,39-,40-,41+,42-,43+,44+,45+,48-,49-,50+/m1/s1 |
| InChI Key | QXDKIWMDKASLJA-CXGWDCLVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H81NO17 |
| Molecular Weight | 968.20 g/mol |
| Exact Mass | 967.55045012 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (3S,5S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/40eafab0-87e2-11ee-8199-6b7001da5b03.jpg "2D Structure of (3S,5S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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 | 99.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.99% | 83.82% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.61% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.62% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.32% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.96% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.41% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.33% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.23% | 94.33% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.11% | 92.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.11% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.09% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.47% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.75% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.68% | 95.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.43% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.34% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.24% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.17% | 82.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.80% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.66% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.34% | 96.47% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.31% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.76% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.18% | 95.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.09% | 95.83% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.90% | 85.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.85% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.77% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.58% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.53% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163007587 |
| LOTUS | LTS0078914 |
| wikiData | Q105229542 |