(3S)-3-hydroxy-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12R,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(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 | 3a524157-da71-4447-8721-eb822900c0d6 |
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,12R,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(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)OC7C(C(C(C(O7)CO)O)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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)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(72-45-40(61)38(59)36(57)23(2)67-45)42(63)43(32(19-53)70-47)71-46-41(62)39(60)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 | UZZHFFXHJXQVRT-KNPVCYKVSA-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 | -0.80 |
There are no found synonyms. |
![2D Structure of (3S)-3-hydroxy-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12R,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(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,12R,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(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/fdc33510-8532-11ee-b460-d5ee4c7d88f1.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 | 99.09% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.44% | 95.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 96.14% | 89.05% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.80% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.84% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.74% | 85.14% |
CHEMBL220 | P22303 | Acetylcholinesterase | 92.66% | 94.45% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.50% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.50% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.42% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 91.38% | 97.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.18% | 100.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.21% | 97.36% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.31% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.31% | 92.50% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.39% | 96.61% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.16% | 96.90% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.94% | 93.56% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.78% | 94.62% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.67% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.57% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.05% | 95.89% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.90% | 94.08% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.51% | 94.23% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.38% | 99.17% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.06% | 100.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.65% | 93.04% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.58% | 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 |
PubChem | 162911877 |
LOTUS | LTS0066573 |
wikiData | Q105282553 |