6-[[7,8-Dihydroxy-8a-(hydroxymethyl)-5-methoxycarbonyl-5,6a,6b,11,11,14b-hexamethyl-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]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Internal ID | acb9854f-4ae0-4e04-9e38-758a0ebee4c0 |
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-9,10-bis(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) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(CC5C(CC4(C3(C(C2O)O)C)C)(C)C(=O)OC)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(C(C2O)O)C)C)(C)C(=O)OC)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/C52H78O20/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/h12-14,25,27-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62) |
InChI Key | ROCLSPZHZQMYHY-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C52H78O20 |
Molecular Weight | 1023.20 g/mol |
Exact Mass | 1022.50864487 g/mol |
Topological Polar Surface Area (TPSA) | 315.00 Ų |
XlogP | 3.00 |
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 | 99.13% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.60% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.73% | 91.07% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.39% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.96% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.41% | 86.33% |
CHEMBL4208 | P20618 | Proteasome component C5 | 89.25% | 90.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.23% | 94.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.46% | 96.77% |
CHEMBL2581 | P07339 | Cathepsin D | 86.45% | 98.95% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 84.56% | 97.78% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.42% | 91.65% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.96% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.73% | 89.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.32% | 91.19% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.30% | 97.21% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.95% | 92.62% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.56% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.38% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 82.29% | 97.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.16% | 93.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.62% | 90.17% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.33% | 96.95% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.07% | 96.90% |
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 | 163044771 |
LOTUS | LTS0185666 |
wikiData | Q105242084 |