1,8-Dihydroxy-3-(Hydroxymethyl)-10-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)-10H-Anthracen-9-One
Basic information
- CAS
20226-90-8- Standard SMILES
O=C1c2c(O)cccc2C(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21- InChIKey
AFHJQYHRLPMKHU-UHFFFAOYSA-N- Molecular formula
- C21H22O9
- Average molar mass
- 418.4 g/mol
- Monoisotopic mass
- 418.12638228
Overview
aloin has been reported in Aloe arborescens with data available.
Names & identifiers
- Preferred name
- 1,8-Dihydroxy-3-(Hydroxymethyl)-10-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)-10H-Anthracen-9-One
- IUPAC
- 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Names & synonyms
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one1,8-Dihydroxy-3-(Hydroxymethyl)-10-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)-10H-Anthracen-9-OneRefChem:105358620226-90-81,8-dihydroxy-3-(hydroxymethyl)-10-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)anthracen-9(10H)-one73649-93-1Aloin-AUgandaloinCafaloinJafaloinSocaloinAloin-B;Isobarbaloin
Show more names
Aloin [BAN]1,5-anhydro-1-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]hexitolNSC374116NSC3741171,8-Dihydroxy-10-(beta-D-glucopyranosyl)-3-(hydroxymethyl)-9(10H)-anthracenoneALOINE AALOINE BMLS006011832
Database identifiers
- CAS
20226-90-8、5133-19-7、73649-93-1、8015-61-0- PubChem CID
- 313325
- DTXSID
DTXSID70859643- ChEMBL
CHEMBL123026- EC Number
- 610-650-2
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 630
Experimental & physicochemical properties
Melting Point148 °C; 70 - 80 °C (monohydrate)
Physical DescriptionSolid
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, 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 CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
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Related reactions
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Compound notes
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