(2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
AlkaPlorer ID: AK034505
Synonym: None
IUPAC Name: (2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Structure
SMILES: O=C(O)C1=N[C@H](C(=O)O)CC(/C=C/N2C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3C[C@H]2C(=O)O)=C1
InChI: InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1
InChIKey: CTMLKIKAUFEMLE-FTNGGYTGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phytolacca acinosa | Phytolacca | Phytolaccaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 550.4730000000003
TPSA？: 247.11
MolLogP？: -1.7907999999999984
Number of H-Donors: 8
Number of H-Acceptors: 12
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|