Molecule

(2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,7,12,16-tetr

AlkaPlorer ID: AK269202

Synonym: None

IUPAC Name: (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide

Structure

SMILES: C/C(=C\C=C\[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)C(O)=N[C@@H]1C(=O)O[C@H](C)[C@@H]1C

InChI: InChI=1S/C54H85NO19/c1-24(10-9-11-25(2)45(66)55-35-26(3)27(4)69-46(35)67)28-14-16-52(8)33-13-12-32-50(5,6)34(15-17-53(32)23-54(33,53)19-18-51(28,52)7)73-49-44(41(63)37(59)30(21-57)71-49)74-48-43(65)40(62)38(60)31(72-48)22-68-47-42(64)39(61)36(58)29(20-56)70-47/h9-11,24,26-44,47-49,56-65H,12-23H2,1-8H3,(H,55,66)/b10-9+,25-11+/t24-,26+,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,47-,48+,49+,51-,52+,53-,54+/m1/s1

InChIKey: VLZYXXLBRPBYJA-BSMRHVKWSA-N

Reference

Saponins from Mussaenda pubescens

PubChem CID: 163056577

LOTUS: LTS0042390

SuperNatural Ⅲ: SN0393903-02

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Mussaenda pubescens	Mussaenda	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 1052.262

TPSA？: 316.57

MolLogP？: 1.3041000000000074

Number of H-Donors: 11

Number of H-Acceptors: 19

RingCount: 9

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi