6-[[7,8-Dihydroxy-8a-(hydroxymethyl)-5-methoxycarbonyl-5,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-(2-methylbut-2-enoyloxy)-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Internal ID | b8128939-4d39-4811-8138-ffce6499df95 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | 6-[[7,8-dihydroxy-8a-(hydroxymethyl)-5-methoxycarbonyl-5,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-(2-methylbut-2-enoyloxy)-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CC(C5C4(CCC(C5)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)(C)C(=O)OC)C)C)O)O)CO)(C)C)OC(=O)C(=CC)C |
SMILES (Isomeric) | CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CC(C5C4(CCC(C5)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)(C)C(=O)OC)C)C)O)O)CO)(C)C)OC(=O)C(=CC)C |
InChI | InChI=1S/C52H80O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)27(19-47(39,5)6)26-14-15-29-48(7)17-16-25(18-30(48)49(8,46(65)66-11)21-50(29,9)51(26,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)28(54)20-67-44/h12,14,24-25,27-40,44-45,53-60H,13,15-22H2,1-11H3,(H,61,62) |
InChI Key | RRFCVXKHZXHKIZ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C52H80O20 |
Molecular Weight | 1025.20 g/mol |
Exact Mass | 1024.52429494 g/mol |
Topological Polar Surface Area (TPSA) | 315.00 Ų |
XlogP | 3.20 |
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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.86% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.83% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.30% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.97% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 94.64% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.64% | 96.77% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.30% | 90.17% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.28% | 97.21% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.17% | 91.07% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.90% | 86.33% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.12% | 91.65% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.71% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.55% | 92.62% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.02% | 94.33% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.76% | 90.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.22% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.39% | 89.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.45% | 100.00% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.11% | 96.90% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 83.88% | 97.78% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.68% | 91.19% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.12% | 97.50% |
CHEMBL5028 | O14672 | ADAM10 | 82.23% | 97.50% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.34% | 96.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.00% | 100.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.93% | 95.17% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.59% | 93.00% |
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 | 163084725 |
LOTUS | LTS0211416 |
wikiData | Q105243988 |