3,5-Dihydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-5,5,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Internal ID | 16be01a0-6a8b-4e3a-83e9-f3004b96b9dd |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | 3,5-dihydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-5,5,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-(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)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) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(CC5C(CC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C |
InChI | InChI=1S/C51H78O17/c1-12-24(3)42(61)67-39-40(68-43(62)25(4)13-2)51(23-52)28(19-46(39,5)6)27-14-15-30-48(9)17-16-26(18-31(48)47(7,8)22-50(30,11)49(27,10)20-32(51)54)64-45-36(58)37(35(57)38(66-45)41(59)60)65-44-34(56)33(55)29(53)21-63-44/h12-14,26,28-40,44-45,52-58H,15-23H2,1-11H3,(H,59,60) |
InChI Key | ROAOAOLBVDEIGY-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C51H78O17 |
Molecular Weight | 963.20 g/mol |
Exact Mass | 962.52390102 g/mol |
Topological Polar Surface Area (TPSA) | 268.00 Ų |
XlogP | 5.10 |
There are no found synonyms. |
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 | 99.05% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.90% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.49% | 96.77% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.72% | 94.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.31% | 86.33% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.12% | 91.07% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.53% | 95.50% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.20% | 91.65% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.62% | 89.67% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.37% | 95.93% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.22% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 84.88% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.78% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.45% | 89.00% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.96% | 96.90% |
CHEMBL5028 | O14672 | ADAM10 | 83.53% | 97.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.34% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.37% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.25% | 99.17% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.20% | 95.50% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.53% | 89.34% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.45% | 100.00% |
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 | 163000187 |
LOTUS | LTS0264430 |
wikiData | Q105242009 |