(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 3a2d6c7a-dc17-4d98-882e-8652df15dd3e |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
InChI | InChI=1S/C50H84O23/c1-20(18-65-44-40(62)37(59)34(56)29(15-51)68-44)7-12-50(64)21(2)32-28(73-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)67-47-43(72-46-41(63)38(60)35(57)30(16-52)69-46)42(36(58)31(17-53)70-47)71-45-39(61)33(55)27(54)19-66-45/h20-47,51-64H,5-19H2,1-4H3/t20-,21+,22-,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43-,44-,45+,46+,47-,48+,49+,50-/m1/s1 |
InChI Key | MWYFZSVZUGFYKP-PTLZFBBXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C50H84O23 |
Molecular Weight | 1053.20 g/mol |
Exact Mass | 1052.54033892 g/mol |
Topological Polar Surface Area (TPSA) | 366.00 Ų |
XlogP | -0.80 |
There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e160f4d0-86a3-11ee-a6fe-2590759a4bae.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.04% | 97.09% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.41% | 92.86% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.06% | 95.93% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.48% | 96.21% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.44% | 94.45% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.97% | 92.98% |
CHEMBL233 | P35372 | Mu opioid receptor | 92.57% | 97.93% |
CHEMBL237 | P41145 | Kappa opioid receptor | 92.56% | 98.10% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.09% | 96.61% |
CHEMBL204 | P00734 | Thrombin | 91.79% | 96.01% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.63% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.04% | 97.25% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.92% | 95.36% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.58% | 93.18% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.52% | 97.29% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.51% | 95.58% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.01% | 96.77% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 88.33% | 97.64% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.05% | 89.05% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.32% | 98.05% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 85.74% | 97.79% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.29% | 97.86% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.91% | 96.47% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.80% | 91.24% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.16% | 92.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.11% | 95.89% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.79% | 95.50% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.57% | 100.00% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.53% | 92.78% |
CHEMBL220 | P22303 | Acetylcholinesterase | 82.92% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.70% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.22% | 92.94% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.03% | 92.88% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.03% | 93.56% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.65% | 98.46% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.43% | 97.50% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.41% | 96.67% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.19% | 97.14% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.18% | 100.00% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.81% | 80.33% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 80.74% | 98.35% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.60% | 91.03% |
CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 80.48% | 87.38% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.41% | 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.
Yucca schidigera |
PubChem | 162882655 |
LOTUS | LTS0121176 |
wikiData | Q105173864 |