Ardicrenin

HCID 3083371

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Basic information

CAS: 143016-77-7
Standard SMILES: C[C@@H]1O[C@@H](O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CCC46OCC7(CC[C@]45C)C6C[C@](C)(C=O)C[C@@H]7O)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: AWHOLZVUVDYTBG-AZDDWXAASA-N
Molecular formula: C53H86O22
Average molar mass: 1,075.2 g/mol
Monoisotopic mass: 1,074.56107437

Overview

Ardicrenin has been reported in Ardisia crenata with data available.

Names & identifiers

Preferred name: Ardicrenin
IUPAC: (4S,5R,10S,13R,14R,20S,22S)-22-hydroxy-4,5,9,9,13,20-hexamethyl-10-[(2S,3R,4S,5S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
English name: ardicrenin
Molecular formula: C53H86O22
Molecular weight: 1075.24

Names & synonyms

Ardicrenin143016-77-7Cyclamiretin A-3-O-(alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-4))(beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosideRefChem:113768(4S,5R,10S,13R,14R,20S,22S)-22-hydroxy-4,5,9,9,13,20-hexamethyl-10-((2S,3R,4S,5S)-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracosane-20-carbaldehydeOleanan-29-al, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-O-(beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)oxy)-13,28-epoxy-22-hydroxy-, (3beta,20beta,22alpha)-Oleanan-29-al, 3-[(O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→2)]-α-L-arabinopyranosyl)oxy]-13,28-epoxy-22-hydroxy-, (3β,20β,22α)-

Database identifiers

CAS: 143016-77-7
PubChem CID: 3083371
EC Number: 813-844-7

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 343 Å²
Hydrogen bond donors: 12
Hydrogen bond acceptors: 22
Rotatable bonds: 11
Heavy atoms: 75
Formal charge: 0
Complexity: 2,060

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P271, P272, P280, P302+P352, P304+P340, P319, P321, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Sens. 1 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H317
Precautionary statements: P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Related reactions

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Compound notes

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