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Solanine

AlkaPlorer ID: AK001114

Synonym: None

IUPAC Name: (2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Structure

SMILES: C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1

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InChI: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1

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InChIKey: ZGVSETXHNHBTRK-OTYSSXIJSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Dianthus superbus Dianthus Caryophyllaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 868.0709999999999

TPSA？: 240.69

MolLogP？: 0.1552000000000071

Number of H-Donors: 9

Number of H-Acceptors: 16

RingCount: 9

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Janus Kinase (JAK) Inhibition 25.0 % 10.1038/nchembio.2007.59
Homo sapiens Janus Kinase (JAK) Inhibition 65.0 % 10.1038/nchembio.2007.59
Homo sapiens MAP kinase p38 Inhibition 25.0 % 10.1038/nchembio.2007.59

Metabolism Information