(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacy
AlkaPlorer ID: AK513274
Synonym: None
IUPAC Name: (2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6S,7S,8R,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Structure
SMILES: C[C@@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI: InChI=1S/C50H81NO19/c1-20-9-14-50(51-17-20)21(2)32-30(70-50)16-28-26-8-7-24-15-25(10-12-48(24,5)27(26)11-13-49(28,32)6)65-47-43(69-45-39(60)36(57)33(54)22(3)63-45)40(61)41(31(18-52)66-47)67-46-42(37(58)34(55)23(4)64-46)68-44-38(59)35(56)29(53)19-62-44/h7,20-23,25-47,51-61H,8-19H2,1-6H3/t20-,21+,22+,23-,25+,26+,27-,28+,29-,30+,31-,32+,33-,34+,35-,36-,37+,38-,39-,40-,41-,42-,43-,44+,45+,46-,47+,48+,49+,50+/m1/s1
InChIKey: RMXBEFPNQXHZDG-TXJVSSIBSA-N
Reference
Bioactive steroidal alkaloid glycosides from Solanum aculeastrum
PubChem CID: 636524
LOTUS: LTS0023421
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Solanum aculeastrum | Solanum | Solanaceae | Solanales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1000.186
TPSA？: 297.4
MolLogP？: -0.7219999999999895
Number of H-Donors: 11
Number of H-Acceptors: 20
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|