Anemarrhenasaponin I
Grundinformationen
- CAS
163047-21-0- Standard-SMILES
CC(C)CCC1(O)O[C@H]2[C@H](O)[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C- InChIKey
ZNTKLBZCLHHWHW-WPUQNTDPSA-N- Summenformel
- C39H66O14
- Durchschnittliche Molmasse
- 758,9 g/mol
- Monoisotopische Masse
- 758,44525677
Überblick
Anemarrhenasaponin I has been reported in Anemarrhena asphodeloides with data available.
Namen und Bezeichner
- Bevorzugter Name
- Anemarrhenasaponin I
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,3R,4R,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- Englischer Name
- Anemarrhenasaponin-I
- Summenformel
- C39H66O14
- Molmasse
- 758.93
Namen und Synonyme
Anemarrhenasaponin I163047-21-0(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,3R,4R,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-((2R,3R,4S,5R,6R)-2-(((1R,2S,3R,4R,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosan-16-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triolRefChem:112656orb1218686orb1679067SCHEMBL30980338HY-N4213C39H66O14MFCD31715419MSK168533
Weitere Namen anzeigen
Timosaponin IAnemarrhenasaponin-IInhibitor,inhibit,Anemarrhenasaponin Iβ-D-Galactopyranoside, (3β,5β,15α)-15,22-dihydroxyfurostan-3-yl 2-O-β-D-glucopyranosyl-
EBC-617349DA-70847MS-31347CS-0032448(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,3R,4R,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-6-isopentyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-{[(1R,2S,3R,4R,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 228 Ų
- H-Brücken-Donoren
- 9
- H-Brücken-Akzeptoren
- 14
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 53
- Formalladung
- 0
- Komplexität
- 1.270
Physikochemische Eigenschaften
- Siedepunkt
- 895.6 · 895.6±65.0 °C(Predicted)
- Dichte
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 12.85 · 12.85±0.70(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to off-white
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