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API & reference standards

Agnuside

Agnuside is listed in the API and reference-standard collection. Its represented structure has formula C22H26O11 and a calculated molecular weight of 466.44 g/mol.

2D chemical structure

O O O H O O O O H O H O H H O H O H H ( S ) ( R ) ( S ) ( S ) ( R ) ( S ) ( S ) ( R ) ( S )

Chemical identity

Catalog name
Agnuside
Common name
Agnuside
Chemical name
[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
CAS
Not available
SMILES
O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccc(O)cc1
InChI
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
InChIKey
GLACGTLACKLUJX-QNAXTHAFSA-N

Record ID: A3d228b2a300d

Computed properties

C22H26O11 Molecular formula
466.439 g/molMolecular weight
466.1475 DaMonoisotopic exact mass
175.37 ŲTopological polar surface area
-1.2312 Calculated LogP (Wildman–Crippen)
108.3243 cm³/molMolar refractivity (Wildman–Crippen)
11 countHydrogen-bond acceptors
6 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 6 12 18 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight466.43981.17
Calculated LogP (Wildman–Crippen)-1.23126.52
Topological polar surface area175.3792.80
Hydrogen-bond acceptors1194.67
Hydrogen-bond donors696.36
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H26O11dimensionless
Molecular weight466.439g/mol
Monoisotopic exact mass466.1475Da
Topological polar surface area175.37Ų
Calculated LogP (Wildman–Crippen)-1.2312dimensionless
Molar refractivity (Wildman–Crippen)108.3243cm³/mol
Hydrogen-bond acceptors11count
Hydrogen-bond donors6count
Rotatable bonds (strict)6count
Heavy atoms33count
Heteroatoms11count
Rings4count
Aromatic rings1count
Aliphatic rings3count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters9count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area188.2549Ų
Valence electrons180count
Radical electrons0count
Bertz complexity896.1081index
Balaban J1.4533index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Agnuside

PDE, HBEL and impurity assessment for Agnuside

For a substance-specific assessment, request a PDE report for Agnuside or explore HBEL derivation for Agnuside. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Agnuside and qualification of impurities related to Agnuside.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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