(2S,3S,4S,5R,6R)-6-[[(3S,4aS,5S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-5-formyl-8-hydroxy-8a-(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | e70b1872-ee1b-4b1f-946f-ae57d1c90c40 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aS,5S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-5-formyl-8-hydroxy-8a-(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(CC5C(CC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(C[C@]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)(C)C=O)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C |
InChI | InChI=1S/C51H76O18/c1-11-24(3)42(62)68-39-40(69-43(63)25(4)12-2)51(23-53)28(18-46(39,5)6)27-13-14-30-48(8)16-15-26(17-31(48)47(7,22-52)21-50(30,10)49(27,9)19-32(51)55)65-45-36(59)37(35(58)38(67-45)41(60)61)66-44-34(57)33(56)29(54)20-64-44/h11-13,22,26,28-40,44-45,53-59H,14-21,23H2,1-10H3,(H,60,61)/b24-11-,25-12-/t26-,28-,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-,39-,40-,44-,45+,47+,48+,49+,50+,51-/m0/s1 |
InChI Key | MNNISJNIBQSTOR-XMCCJFMBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C51H76O18 |
Molecular Weight | 977.10 g/mol |
Exact Mass | 976.50316557 g/mol |
Topological Polar Surface Area (TPSA) | 286.00 Ų |
XlogP | 3.60 |
There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aS,5S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-5-formyl-8-hydroxy-8a-(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid 2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aS,5S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-5-formyl-8-hydroxy-8a-(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7b343180-85ce-11ee-b9b9-4f44775ba98c.jpg)
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 | 99.22% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.33% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.30% | 95.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.71% | 91.07% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.63% | 96.90% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 87.37% | 95.93% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.14% | 94.33% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.66% | 86.33% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.80% | 96.77% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.58% | 95.89% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.05% | 94.23% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.00% | 89.67% |
CHEMBL5028 | O14672 | ADAM10 | 84.97% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.70% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.69% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 84.59% | 98.95% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.95% | 91.65% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.95% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.88% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.54% | 91.19% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.33% | 94.62% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.02% | 93.00% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 80.40% | 97.78% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.39% | 97.25% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.35% | 95.71% |
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.
Polyspora chrysandra |
PubChem | 163191955 |
LOTUS | LTS0196173 |
wikiData | Q105168484 |