(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
| Internal ID | 020c7125-3c1e-4d5c-a26b-2d95052f7e18 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H98O30/c1-22-7-12-60(80-18-22)23(2)36-32(90-60)14-28-26-6-5-24-13-25(8-10-58(24,3)27(26)9-11-59(28,36)4)81-56-50(89-55-46(76)47(40(70)33(15-61)82-55)85-52-43(73)37(67)29(64)19-77-52)49(42(72)34(16-62)83-56)87-57-51(88-54-45(75)39(69)31(66)21-79-54)48(41(71)35(17-63)84-57)86-53-44(74)38(68)30(65)20-78-53/h22-57,61-76H,5-21H2,1-4H3/t22-,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-/m1/s1 |
| InChI Key | MIYCAVVSGLNDKM-SFZWKNOPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H98O30 |
| Molecular Weight | 1299.40 g/mol |
| Exact Mass | 1298.61429170 g/mol |
| Topological Polar Surface Area (TPSA) | 453.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/489b6720-85aa-11ee-b3d8-3527b731bdcd.jpg "2D Structure of (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol")
| 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 | 98.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.82% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.75% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.04% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.42% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.12% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.02% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.96% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.05% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.00% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.64% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.23% | 95.58% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.37% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.22% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.16% | 92.94% |
| CHEMBL204 | P00734 | Thrombin | 88.08% | 96.01% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.05% | 89.05% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.35% | 97.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.18% | 91.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.57% | 92.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.97% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.38% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.15% | 98.99% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.98% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.16% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.59% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.39% | 89.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.17% | 95.36% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.05% | 96.67% |
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.
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| There are no matching plants. |
| PubChem | 163192102 |
| LOTUS | LTS0166222 |
| wikiData | Q105165276 |