16-[5-Hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
Internal ID | dbebec9a-f100-423f-b831-b4a19037c072 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 16-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one |
SMILES (Canonical) | CC1=C(OC2C1C3(C(C2)C4CCC5CC(CCC5(C4CC3=O)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O |
SMILES (Isomeric) | CC1=C(OC2C1C3(C(C2)C4CCC5CC(CCC5(C4CC3=O)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O |
InChI | InChI=1S/C50H80O23/c1-19(17-65-45-41(63)38(60)35(57)29(14-51)69-45)5-8-27-20(2)33-28(68-27)12-25-23-7-6-21-11-22(9-10-49(21,3)24(23)13-32(55)50(25,33)4)67-48-44(73-47-42(64)39(61)36(58)30(15-52)70-47)43(37(59)31(16-53)71-48)72-46-40(62)34(56)26(54)18-66-46/h19,21-26,28-31,33-48,51-54,56-64H,5-18H2,1-4H3 |
InChI Key | XMKOHLVKVVGKKM-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C50H80O23 |
Molecular Weight | 1049.20 g/mol |
Exact Mass | 1048.50903879 g/mol |
Topological Polar Surface Area (TPSA) | 363.00 Ų |
XlogP | -2.30 |
There are no found synonyms. |
![2D Structure of 16-[5-Hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one 2D Structure of 16-[5-Hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/1da95220-86ba-11ee-967d-fb5736b8b1f7.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 | 95.94% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.84% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.02% | 94.45% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.63% | 92.98% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.92% | 94.75% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.79% | 90.71% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.72% | 93.18% |
CHEMBL220 | P22303 | Acetylcholinesterase | 88.07% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.88% | 97.25% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.38% | 94.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.30% | 100.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.84% | 96.21% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.74% | 91.24% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.70% | 96.47% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.40% | 96.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 85.25% | 97.79% |
CHEMBL2581 | P07339 | Cathepsin D | 85.09% | 98.95% |
CHEMBL204 | P00734 | Thrombin | 84.76% | 96.01% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.60% | 95.56% |
CHEMBL237 | P41145 | Kappa opioid receptor | 84.57% | 98.10% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.26% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.89% | 92.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.65% | 95.93% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.57% | 96.37% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.55% | 92.88% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.14% | 99.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.04% | 89.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.58% | 95.83% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.51% | 80.33% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.27% | 90.08% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.25% | 86.33% |
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.
Yucca schidigera |
PubChem | 163001375 |
LOTUS | LTS0040974 |
wikiData | Q105331175 |