(3S)-3-hydroxy-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid
Internal ID | 310e8b8e-a2b8-487c-9216-388440c55546 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (3S)-3-hydroxy-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(CO9)COC(=O)CC(C)(CC(=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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@H](CO9)COC(=O)C[C@](C)(CC(=O)O)O |
InChI | InChI=1S/C51H80O22/c1-22-35-30(73-51(22)13-8-24(21-66-51)20-65-34(56)17-48(3,64)16-33(54)55)15-29-27-7-6-25-14-26(9-11-49(25,4)28(27)10-12-50(29,35)5)68-47-44(72-45-41(62)39(60)36(57)23(2)67-45)43(38(59)32(19-53)70-47)71-46-42(63)40(61)37(58)31(18-52)69-46/h6,22-24,26-32,35-47,52-53,57-64H,7-21H2,1-5H3,(H,54,55)/t22-,23-,24-,26-,27+,28-,29-,30-,31+,32+,35-,36-,37+,38+,39+,40-,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-,51+/m0/s1 |
InChI Key | RSSOHPVAYWXBAJ-HNYAIUIYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C51H80O22 |
Molecular Weight | 1045.20 g/mol |
Exact Mass | 1044.51412418 g/mol |
Topological Polar Surface Area (TPSA) | 340.00 Ų |
XlogP | -0.30 |
There are no found synonyms. |
![2D Structure of (3S)-3-hydroxy-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid 2D Structure of (3S)-3-hydroxy-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3f504a50-854b-11ee-8681-13d40552b49f.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 | 99.10% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.60% | 91.11% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.40% | 95.00% |
CHEMBL220 | P22303 | Acetylcholinesterase | 95.03% | 94.45% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.43% | 89.05% |
CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.90% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.12% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.42% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.90% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.38% | 85.14% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.35% | 95.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.18% | 100.00% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.53% | 94.08% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.98% | 92.50% |
CHEMBL5028 | O14672 | ADAM10 | 89.51% | 97.50% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.36% | 94.23% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.00% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.63% | 93.56% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.07% | 96.90% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.30% | 94.62% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.90% | 99.17% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.50% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.40% | 95.89% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.67% | 97.36% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.74% | 96.61% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.71% | 94.73% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.56% | 93.04% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.76% | 91.24% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
CHEMBL237 | P41145 | Kappa opioid receptor | 80.69% | 98.10% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.67% | 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.
Lilium regale |
PubChem | 163084904 |
LOTUS | LTS0206397 |
wikiData | Q105244854 |