5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-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-hydroxy-3-methyl-5-oxopentanoic acid
Internal ID | 4b473225-465c-43c9-83da-b6006ead77e1 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-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-hydroxy-3-methyl-5-oxopentanoic acid |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(CO8)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)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@]18CC[C@H](CO8)COC(=O)CC(C)(CC(=O)O)O |
InChI | InChI=1S/C45H70O17/c1-21-33-29(62-45(21)13-8-23(20-57-45)19-56-32(49)17-42(3,55)16-31(47)48)15-28-26-7-6-24-14-25(9-11-43(24,4)27(26)10-12-44(28,33)5)59-41-39(37(53)35(51)30(18-46)60-41)61-40-38(54)36(52)34(50)22(2)58-40/h6,21-23,25-30,33-41,46,50-55H,7-20H2,1-5H3,(H,47,48)/t21-,22-,23-,25-,26+,27-,28-,29-,30+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42?,43-,44-,45+/m0/s1 |
InChI Key | KRFYMPRAIPKTAI-CXYRYEDHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H70O17 |
Molecular Weight | 883.00 g/mol |
Exact Mass | 882.46130076 g/mol |
Topological Polar Surface Area (TPSA) | 261.00 Ų |
XlogP | 1.30 |
There are no found synonyms. |
![2D Structure of 5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-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-hydroxy-3-methyl-5-oxopentanoic acid 2D Structure of 5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-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-hydroxy-3-methyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ca77f2e0-8570-11ee-90a3-0b660d96f035.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 | 99.05% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.64% | 91.11% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.74% | 95.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.85% | 97.25% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.81% | 89.05% |
CHEMBL220 | P22303 | Acetylcholinesterase | 93.83% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.84% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.42% | 86.33% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.27% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.15% | 89.00% |
CHEMBL5028 | O14672 | ADAM10 | 91.38% | 97.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.18% | 100.00% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.38% | 94.62% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.89% | 85.14% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.31% | 95.89% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.20% | 94.08% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.20% | 92.50% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.12% | 97.36% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.87% | 94.23% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.96% | 96.90% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.94% | 93.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.67% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.25% | 96.61% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.92% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.62% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.40% | 95.89% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.59% | 93.04% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.18% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.86% | 95.50% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.34% | 97.33% |
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 brownii |
Lilium mackliniae |
Lilium regale |
Lilium speciosum |
PubChem | 102056146 |
LOTUS | LTS0259822 |
wikiData | Q104397088 |