(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
Internal ID | 0eba8a39-5321-4ec2-8288-ffc710a3ced1 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)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=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
InChI | InChI=1S/C39H64O14/c1-18(17-49-35-33(46)31(44)29(42)26(15-40)51-35)7-12-39(48)19(2)28-25(53-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)50-36-34(47)32(45)30(43)27(16-41)52-36/h5,18-19,21-36,40-48H,6-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39-/m1/s1 |
InChI Key | OHOKNIJIKKEEJI-FTRBWEJMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H64O14 |
Molecular Weight | 756.90 g/mol |
Exact Mass | 756.42960671 g/mol |
Topological Polar Surface Area (TPSA) | 228.00 Ų |
XlogP | 1.50 |
There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol 2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c11cf5f0-833e-11ee-8d74-17774244975f.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 | 98.78% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.96% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.71% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.80% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.70% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.63% | 97.25% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.26% | 89.05% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.55% | 94.45% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.74% | 93.56% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.11% | 92.86% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.00% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 88.84% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.35% | 95.89% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 87.75% | 97.79% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.87% | 89.00% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.28% | 94.08% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.00% | 96.61% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.46% | 93.18% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 83.59% | 98.35% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.44% | 100.00% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.97% | 98.46% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.93% | 86.33% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.73% | 94.23% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.49% | 100.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 81.28% | 98.10% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.70% | 86.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.16% | 92.50% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.02% | 96.21% |
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.
Lilium regale |
PubChem | 132523236 |
LOTUS | LTS0123912 |
wikiData | Q105192182 |