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Chemical structure of Macranthoidin A

GC39402

Macranthoidin A

Also known as [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Macranthoidin A is an orally active saponin from Flos Lonicerae

ChemicalCAS140360-29-8MW1237.38FormulaC59H96O27
CAS number
140360-29-8
Molecular weight
1237.38
Formula
C59H96O27
Solubility
DMSO ： 100 mg/mL (80·82 mM; Need ultrasonic)
InChIKey
VUEGHZSQVJADCO-UGZFTLGKSA-N
Catalogue number
GC39402
Brand
GLPBIO
Computed properties PubChem CID 14564503 · XLogP -1.9 · TPSA 433 Ų · H-bond donors 16
XLogP
-1.9
TPSA
433 Ų
H-bond donors
16
H-bond acceptors
27
Rotatable bonds
15
Heavy atoms
86

SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

Computed descriptors from PubChem (CID 14564503), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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