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Asperosaponin VI

CAT: 0572-TRC-A788600-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A788600-100MGSize:100 mg
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CAS Number
39524-08-8
Synonyms
Olean-12-en-28-oic acid, 3-(α-L-arabinopyranosyloxy)-23-hydroxy-, 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester, (3β,4α)-; 3-O-α-L-Arabinopyranosylhederagenin 28-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside; Akebia saponin D; Asperosaponin VI; Hederagenin 3-O-α-L-arabinopyranosyl-28-β-D-glucopyranosyl(1→6)-β-D-glucopyranoside; Leiyemudanoside A; Tauroside St-G0-1
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O
Molecular Formula
C47 H76 O18
Molecular Weight
929.1
InChI
InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,43-,44-,45+,46+,47-/m0/s1
Additionnal Information
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,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)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Asperosaponin VI

Akebia saponin D is a triterpenoid saponin that is hederagenin attached to a alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage and a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 28 via an ester linkage. It is the active ingredient found in the traditional Chinese herb Radix Dipsaci. It has a role as an antineoplastic agent, an antilipemic drug, a bone density conservation agent, a neuroprotective agent, an anti-inflammatory agent, an apoptosis inducer and a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a triterpenoid saponin and a trisaccharide derivative. It is functionally related to a hederagenin.

CAS Number39524-08-8
PubChem CID14284436
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,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)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC47H76O18
Molecular Weight929.1
XLogP0.8
Topological Polar Surface Area295
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count18
Rotatable Bond Count10
Heavy Atom Count65
Formal Charge0
Complexity1770
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O
InChI
InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,43-,44-,45+,46+,47-/m0/s1
InChIKey
CCRXMHCQWYVXTE-HMRSNRLKSA-N
Chemical Structure
2D Structure
2D structure of Asperosaponin VI
CAS: 39524-08-8
CID: 14284436
Formula: C47H76O18
MW: 929.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight929.1
XLogP30.8
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count18
Rotatable Bond Count10
Exact Mass928.50316557
Monoisotopic Mass928.50316557
Topological Polar Surface Area295 Ų
Heavy Atom Count65
Formal Charge0
Complexity1770
Isotope Atom Count0
Defined Atom Stereocenter Count23
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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