Saikosaponin BK1

HCID 441945CAS 110352-77-7

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Grundinformationen

Standard-SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=CC6=C7CC(C)(C)CC[C@]7(CO)[C@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: PYJMYPPFWASOJX-YSNVVKQWSA-N
Summenformel: C48H78O17
Durchschnittliche Molmasse: 927,1 g/mol
Monoisotopische Masse: 926,52390104

Überblick

Saikosaponin BK1 is a saikosaponin.

Namen und Bezeichner

Bevorzugter Name: Saikosaponin BK1
IUPAC: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Namen und Synonyme

Saikosaponin BK1110352-77-7(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triolDTXSID40331683(2S,3R,4R,5R,6S)-2-((2R,3S,4R,5R,6R)-6-(((3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy)-4,5-dihydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-3-yl)oxy-6-methyloxane-3,4,5-triolRefChem:180860DTXCID90282777(2S,3R,4R,5R,6S)-2-((2R,3S,4R,5R,6R)-6-(((3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy)-4,5-dihydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-3-yl)oxy-6-methyl-tetrahydropyran-3,4,5-triol(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triolC08976CHEBI:8997Q27108209

Weitere Namen anzeigen

16alpha,28-Dihydroxyoleana-11,13(18)-dien-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside

Datenbank-Bezeichner

CAS: 110352-77-7
PubChem CID: 441945
DTXSID: DTXSID40331683
ChEBI: CHEBI:8997
Nikkaji: J2.767.656A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 278 Å²
H-Brücken-Donoren: 11
H-Brücken-Akzeptoren: 17
Frei drehbare Bindungen: 9
Schwere Atome: 65
Formalladung: 0
Komplexität: 1.790

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