(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-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-N-
AlkaPlorer ID: AK111838
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-(hydroxymethyl)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](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/C48H75NO14/c1-23(10-9-11-24(2)40(57)49-33-25(3)26(4)59-41(33)58)27-14-16-46(8)31-13-12-30-44(5,6)32(15-17-47(30)22-48(31,47)19-18-45(27,46)7)62-43-39(37(55)35(53)29(21-51)61-43)63-42-38(56)36(54)34(52)28(20-50)60-42/h9-11,23,25-39,42-43,50-56H,12-22H2,1-8H3,(H,49,57)/b10-9+,24-11+/t23-,25+,26-,27-,28-,29-,30+,31+,32+,33+,34-,35-,36+,37+,38-,39-,42+,43+,45-,46+,47-,48+/m1/s1
InChIKey: SMLUUCVJPGLTPV-WMRYDCPASA-N
Reference
Saponins from Mussaenda pubescens
PubChem CID: 162981236
LOTUS: LTS0275381
SuperNatural Ⅲ: SN0349558-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Mussaenda pubescens | Mussaenda | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 890.1209999999999
TPSA？: 237.42
MolLogP？: 3.4799000000000024
Number of H-Donors: 8
Number of H-Acceptors: 14
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|