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Chemical structure of (2α,3β,4α)-2,3,19-Trihydroxyurs-12-ene-23,28-dioic acid

GC68525

(2α,3β,4α)-2,3,19-Trihydroxyurs-12-ene-23,28-dioic acid

Also known as (2R,3R,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

(2α,3β,4α)-2,3,19-Trihydroxyurs-12-ene-23,28-dioic acid is a saponin that can be isolated from Rubus ellipticus var· obcordatus· It inhibits α-Glucosidase with an IC50 of 1·68 mM

ChemicalCAS132282-70-3MW518.68FormulaC30H46O7
CAS number
132282-70-3
Molecular weight
518.68
Formula
C30H46O7
InChIKey
FYGSMJAMPMZYFS-LQXQUUHISA-N
Catalogue number
GC68525
Brand
GLPBIO
Computed properties PubChem CID 21606530 · XLogP 4.2 · TPSA 135 Ų · H-bond donors 5
XLogP
4.2
TPSA
135 Ų
H-bond donors
5
H-bond acceptors
7
Rotatable bonds
2
Heavy atoms
37

SMILES C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O

Computed descriptors from PubChem (CID 21606530), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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