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Chemical structure of Saikosaponin B4

GC37583

Saikosaponin B4

Also known as (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Saikosaponin B4 is a member of saikosaponins isolated from the roots of B

ChemicalCAS58558-09-1MW813.02FormulaC43H72O14
CAS number
58558-09-1
Molecular weight
813.02
Formula
C43H72O14
Solubility
DMSO ： 50 mg/mL (61·50 mM; Need ultrasonic)
InChIKey
GLQYFMRUYWFXGT-TZWHAUNMSA-N
Catalogue number
GC37583
Brand
GLPBIO
Computed properties PubChem CID 21637636 · XLogP 2.5 · TPSA 228 Ų · H-bond donors 9
XLogP
2.5
TPSA
228 Ų
H-bond donors
9
H-bond acceptors
14
Rotatable bonds
8
Heavy atoms
57

SMILES C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O

Computed descriptors from PubChem (CID 21637636), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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