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name Structure Reference Source Properties Activities Metabolism

Linamarin

AlkaPlorer ID: AK007676

Synonym: None

IUPAC Name: 2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanenitrile

Structure

SMILES: CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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InChI: InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1

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InChIKey: QLTCHMYAEJEXBT-ZEBDFXRSSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Felicia amelloides Felicia Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Tricholoma batschii Tricholoma Tricholomataceae Agaricales Agaricomycetes Basidiomycota Fungi Eukaryota
Roccellaria mollis Roccellaria Roccellaceae Arthoniales Arthoniomycetes Ascomycota Fungi Eukaryota
Lonicera japonica Lonicera Caprifoliaceae Dipsacales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Echinocystis lobata Echinocystis Cucurbitaceae Cucurbitales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Berberis crataegina Berberis Berberidaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Senna sophera Senna Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Acacia cambagei Acacia Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pteris inaequalis Pteris Pteridaceae Polypodiales Polypodiopsida Streptophyta Viridiplantae Eukaryota
Pelargonium graveolens Pelargonium Geraniaceae Geraniales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Senecio polyodon Senecio Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Arnica viscosa Arnica Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Aster alpinus Aster Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Osmanthus fragrans Osmanthus Oleaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Phlomoides medicinalis Phlomoides Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Manihot esculenta Manihot Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Xanthoparmelia pokornyi Xanthoparmelia Parmeliaceae Lecanorales Lecanoromycetes Ascomycota Fungi Eukaryota
Linum usitatissimum Linum Linaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Schisandra arisanensis Schisandra Schisandraceae Austrobaileyales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cannabis sativa Cannabis Cannabaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Eriobotrya japonica Eriobotrya Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Coptis trifolia Coptis Ranunculaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Calceolaria thyrsiflora Calceolaria Calceolariaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Polytolypa hystricis Polytolypa None Onygenales Eurotiomycetes Ascomycota Fungi Eukaryota
Helenium quadridentatum Helenium Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 247.247

TPSA？: 123.17000000000002

MolLogP？: -1.8949199999999995

Number of H-Donors: 4

Number of H-Acceptors: 7

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 131.35 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 97.67 % 10.1124/mol.112.084152

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004803 CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O>>CC(C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O MNXR182450
AKRT004804 CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>CC(C)(O)C#N RXN-5341
AKRT004805 CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O RXN-5341
AKRT004806 CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O R10040
AKRT004807 CC(C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O>>CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O RXN-13602
AKRT004951 CC(C)(O)C#N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O LINAMARIN-SYNTHASE-RXN