(2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16S)-6-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydr
AlkaPlorer ID: AK203518
Synonym: None
IUPAC Name: (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16S)-6-[(2R,3R,4S,5S,6R)-3-[(2S,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-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-(hydroxymethyl)-7,7,12-trimethyl-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]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12CO)C(O)=N[C@@H]1C(=O)O[C@H](C)[C@@H]1C
InChI: InChI=1S/C60H95NO23/c1-25(11-10-12-26(2)50(74)61-37-27(3)28(4)76-51(37)75)31-15-17-57(9)35-14-13-34-56(7,8)36(16-18-58(34)23-59(35,58)19-20-60(31,57)24-64)81-54-49(46(73)47(33(22-63)80-54)82-52-44(71)41(68)38(65)29(5)77-52)84-55-48(43(70)40(67)32(21-62)79-55)83-53-45(72)42(69)39(66)30(6)78-53/h10-12,25,27-49,52-55,62-73H,13-24H2,1-9H3,(H,61,74)/b11-10+,26-12+/t25-,27+,28-,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39+,40-,41-,42-,43+,44-,45-,46+,47-,48-,49-,52+,53+,54+,55+,57+,58-,59+,60+/m1/s1
InChIKey: CRBBJENJSGTFTN-DECDTDKLSA-N
Reference
Saponins from Mussaenda pubescens
PubChem CID: 163033402
LOTUS: LTS0092752
SuperNatural Ⅲ: SN0053313-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Mussaenda pubescens | Mussaenda | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1198.4040000000002
TPSA？: 375.49
MolLogP？: 0.1559000000000123
Number of H-Donors: 13
Number of H-Acceptors: 23
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|