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solanine

AlkaPlorer ID: AK001112

Synonym: '', 'MLS001074921', 'SMR000127418', 'SOLANINE', 'alpha-Solanine', 'Solanine, hydrochloride', 'Solanine', 'MLSMR', 'MLS000517299', 'ALPHA-SOLANINE', 'alpha-Solanin', 'alpha-solanine'

IUPAC Name: (2S,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-UDJLNJFBSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Capsicum annuum Capsicum Solanaceae Solanales 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
Electrophorus electricus Acetylcholinesterase Inhibition 9.15 % 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase Inhibition 12.2 % 10.1016/j.bmc.2012.09.040
Homo sapiens Ataxin-2 Potency 22387.2 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 32642.7 nM None
Homo sapiens Chromobox protein homolog 1 Potency 50118.7 nM None
Homo sapiens Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein EC50 9480.0 nM None
Homo sapiens Flap endonuclease 1 Potency 79432.8 nM None
Homo sapiens Geminin Potency 29092.9 nM None
Homo sapiens Glycoprotein hormones alpha chain Potency 28183.8 nM None
Homo sapiens HEK293 Potency 12995.3 nM None
Homo sapiens HepG2 Potency 12589.3 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 79432.8 nM None
Homo sapiens Importin subunit beta-1/Snurportin-1 Potency 100000.0 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 25118.9 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 25118.9 nM None
Homo sapiens Parathyroid hormone receptor Potency 39810.7 nM None
Homo sapiens Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 39810.7 nM None
Homo sapiens Survival motor neuron protein Potency 1995.3 nM None
Homo sapiens Tumor susceptibility gene 101 protein Potency 56234.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 14581.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 16360.1 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 79.4 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 70794.6 nM None
Schistosoma mansoni Thioredoxin glutathione reductase Potency 56234.1 nM None
Trypanosoma cruzi Cruzipain Potency 39810.7 nM None
None Unchecked EC50 13524.0 nM None
None Unchecked EC50 22116.0 nM None
None Unchecked EC50 25232.0 nM None
None Unchecked EC50 120000.0 nM None
None Unchecked Potency 20596.2 nM None
None Unchecked Potency 22387.2 nM None
None Unchecked Potency 23109.3 nM None
None Unchecked Potency 25118.9 nM None
None Unchecked Potency 29092.9 nM None
None Unchecked Potency 31622.8 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT013101 C[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.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)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1>>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@@]43C)N2C1 RXN-8884