3-Hydroxy-5-[[16-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-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 | f0f375f2-befc-4abd-ac9f-8322493cd485 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 3-hydroxy-5-[[16-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-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(CO7)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) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(CO9)COC(=O)CC(C)(CC(=O)O)O |
| InChI | InChI=1S/C50H78O21/c1-22-35-31(71-50(22)13-8-24(20-65-50)19-63-34(55)17-47(3,62)16-33(53)54)15-29-27-7-6-25-14-26(9-11-48(25,4)28(27)10-12-49(29,35)5)67-46-43(70-45-41(61)39(59)36(56)23(2)66-45)42(38(58)32(18-51)68-46)69-44-40(60)37(57)30(52)21-64-44/h6,22-24,26-32,35-46,51-52,56-62H,7-21H2,1-5H3,(H,53,54) |
| InChI Key | WWAJXJDTBBBWIM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H78O21 |
| Molecular Weight | 1015.10 g/mol |
| Exact Mass | 1014.50355949 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-5-[[16-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-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/ed252fd0-85f3-11ee-846a-9700b161e045.jpg "2D Structure of 3-Hydroxy-5-[[16-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-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")
| 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 | 99.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.90% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.35% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.30% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.23% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.47% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.42% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.06% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.48% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.89% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.47% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 90.44% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.76% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.53% | 96.90% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.28% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.73% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.30% | 96.61% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.93% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.38% | 94.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.68% | 91.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.55% | 93.04% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.23% | 97.36% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.65% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.30% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.24% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.02% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.59% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.49% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.59% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.31% | 96.77% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.90% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.40% | 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 longiflorum |
| PubChem | 85112270 |
| LOTUS | LTS0201904 |
| wikiData | Q105313900 |