Triterpenoids

Ardisiacrispin B

百两金皂苷B

PHY-NP-01103 · Natural product research catalog

Catalog number	PHY-NP-01103
CAS number	112766-96-8
Molecular formula	C₅₃H₈₆O₂₂
Molecular weight	1075.249 g/mol
Chemical class	Triterpenoids
Main reported source	Ardisia crenata
Purity / assay	Min. 98% Other purity specifications available on inquiry.

Chemical structure

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Ardisiacrispin 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.

IUPAC name	(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1C[C@@](CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C=O)C)CO)O)O)O)O)O
InChIKey	ZDIHSHLFPFGAGP-LLEYBADXSA-N
Subclass / scaffold	Oleanane triterpenoids；皂苷/苷
PubChem CID	10441164

Calculated values from the supplied dataset; not measured batch specifications.

View additional properties & classification

Ring count	10
Aromatic rings	0
Fraction Csp³	0.981
Synthetic accessibility score	5.64
QED score	0.083
Lipinski rule violations	3
NPClassifier pathway	Terpenoids
NPClassifier superclass	Triterpenoids
NPClassifier class	Oleanane triterpenoids
Parent SMILES	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]78OC[C@@]9(CC[C@](C)(C=O)C[C@H]97)[C@H](O)C[C@@]8(C)[C@]6(C)CC[C@H]5C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Parent formula	C₅₃H₈₆O₂₂
Parent molecular weight	1075.249
Specified stereocenters	30
Unspecified stereocenters	0

Main reported source	Ardisia crenata
Reported source families	Primulaceae

Reported natural occurrence does not establish the manufacturing origin of the supplied material.

View occurrence records & references

LOTUS / Wikidata species	Ardisia crenata[2]; Ardisia crispa[2]; Ardisia japonica[2]; Ardisia mamillata[1]; Ardisia pusilla[1]; Myrsine australis[1]; Myrsine pellucida[1]; Myrsine seguinii[1]
All reported source families	Primulaceae[8]
LOTUS species records	8
LOTUS reference records	11
COCONUT occurrence records	Ardisia crenata; Ardisia crispa; Ardisia japonica; Ardisia mamillata; Ardisia pusilla; Myrsine australis; Myrsine pellucida; Myrsine seguinii
COCONUT organism records	8
COCONUT identifier	CNP0254422.1

Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.

Certificate of analysis (COA)	Batch-specific COA available on request; no PDF published yet
Safety data sheet (SDS)	Not yet published
Storage / solubility	Product-specific conditions to be confirmed
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