(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-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 | a3d5ef9c-b998-4af2-acd3-1e11d9bbb156 |
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,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-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(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)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(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
InChI | InChI=1S/C61H102O33/c1-21(18-82-53-46(78)42(74)39(71)32(14-62)86-53)7-10-61(81)22(2)36-31(94-61)12-26-24-6-5-23-11-30(27(66)13-60(23,4)25(24)8-9-59(26,36)3)85-56-47(79)43(75)49(35(17-65)89-56)90-58-52(51(41(73)34(16-64)88-58)92-55-45(77)38(70)29(68)20-84-55)93-57-48(80)50(40(72)33(15-63)87-57)91-54-44(76)37(69)28(67)19-83-54/h21-58,62-81H,5-20H2,1-4H3/t21-,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+,51+,52-,53-,54+,55+,56-,57+,58+,59+,60+,61-/m1/s1 |
InChI Key | NSZHWQBEXCKKNP-RLDBXBKXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C61H102O33 |
Molecular Weight | 1363.40 g/mol |
Exact Mass | 1362.6303357 g/mol |
Topological Polar Surface Area (TPSA) | 525.00 Ų |
XlogP | -5.50 |
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,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-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,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-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/c4297760-861d-11ee-b7be-4925829711ca.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 | 98.39% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.49% | 96.61% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.90% | 92.86% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.76% | 95.93% |
CHEMBL204 | P00734 | Thrombin | 94.83% | 96.01% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 94.72% | 92.98% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.06% | 97.09% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.82% | 96.21% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.48% | 97.29% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.85% | 93.18% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.70% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.12% | 94.45% |
CHEMBL233 | P35372 | Mu opioid receptor | 90.51% | 97.93% |
CHEMBL237 | P41145 | Kappa opioid receptor | 90.15% | 98.10% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.42% | 95.36% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.99% | 95.58% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.82% | 97.86% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.81% | 90.17% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.50% | 98.05% |
CHEMBL220 | P22303 | Acetylcholinesterase | 88.48% | 94.45% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.33% | 92.78% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.85% | 95.50% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.52% | 97.25% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.21% | 96.77% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.74% | 95.89% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.51% | 91.03% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.53% | 92.88% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 85.31% | 97.64% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.72% | 93.56% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.35% | 89.05% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.31% | 97.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.24% | 92.50% |
CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 84.15% | 87.38% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.67% | 97.79% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.56% | 96.47% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.56% | 100.00% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.35% | 96.38% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.27% | 86.33% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 82.68% | 96.67% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.54% | 100.00% |
CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.14% | 99.17% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.86% | 91.24% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.75% | 95.38% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.39% | 95.71% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.02% | 95.17% |
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 gloriosa |
PubChem | 162977906 |
LOTUS | LTS0118698 |
wikiData | Q105185315 |