Triterpenoids

Jujuboside B

酸枣仁皂苷B

PHY-NP-00403 · Natural product research catalog

Catalog number	PHY-NP-00403
CAS number	55466-05-2
Molecular formula	C₅₂H₈₄O₂₁
Molecular weight	1045.223 g/mol
Chemical class	Triterpenoids
Purity / assay	Confirmed in quotation and batch COA

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Product information

Jujuboside B is listed in the Triterpenoids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.

For research use only. Not for human or veterinary use, diagnosis or treatment.

Names & identifiers

IUPAC name	(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
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]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
InChIKey	OAVAUZCEOWCYCC-QEOGCQCLSA-N
Subclass / scaffold	Dammarane and Protostane triterpenoids；皂苷/苷
PubChem CID	24721031

Computed properties & structure classification

Exact mass (Da)	1044.5505	Predicted LogP	-0.5424
Predicted TPSA (Å²)	314.83	H-bond donors	11
H-bond acceptors	21	Rotatable bonds	10
Ring count	10	Aromatic rings	0
Fraction Csp³	0.962	Synthetic accessibility score	6.84
QED score	0.097	Lipinski rule violations	3
NPClassifier pathway	Terpenoids	NPClassifier superclass	Triterpenoids
NPClassifier class	Dammarane and Protostane triterpenoids	Parent SMILES	CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1
Parent formula	C₅₂H₈₄O₂₁	Parent molecular weight	1045.223
Specified stereocenters	29	Unspecified stereocenters	0

Structure-derived values from the supplied dataset; not measured batch specifications or experimentally verified activity.

Reported natural occurrence

Main reported source	Ziziphus jujuba
LOTUS / Wikidata species	Ziziphus jujuba(枣树)[5]；Hovenia dulcis(北枳椇)[2]；Ziziphus spina-christi(基督刺枣)[1]；Zizyphus lotus[1]
Source families	Rhamnaceae[4]
LOTUS species records	4
LOTUS reference records	8
COCONUT occurrence records	Hovenia dulcis；Ziziphus jujuba；Ziziphus jujuba var.spinosa；Ziziphus sp.；Ziziphus spina-christi；Zizyphus jujuba；Zizyphus lotus
COCONUT organism records	7
COCONUT identifier	CNP0333686.2

Occurrence records are inherited from the supplied dataset. They do not establish manufacturing origin, batch traceability or independent literature verification. Taxonomic names may include synonyms.

Structure resources

Download structure · SDF ↓Download structure image ↓View PubChem record ↗

Structure files describe the catalog record. They are not COA, SDS or evidence of batch quality.

Documents & specifications

Certificate of analysis (COA)	Batch-specific document pending; not available in this preview
Safety data sheet (SDS)	Not yet published
Storage / solubility	Product-specific conditions to be confirmed
Shipping	Confirmed with the quotation

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