Molecule card · MolClass #2322

BERGENIN

BERGENIN: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: BERGENINCompound accumulation in C. elegans · compound_name
MolClass ID: 2322
InChIKey: YWJXCIXBAKGUKZ-ULRBSXJZSA-N
Canonical SMILES: COc2c(O)cc3C(=O)OC1C(O)C(O)C(CO)OC1c3(c2(O))
Standard InChI: InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10-,12-,13-/m0/s1
Stored Murcko scaffold: O1[CH]c2ccccc2C3OCCCC13

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Bergenin monohydrate#1306
56322660#27003
O.COc1c(O)cc2C(=O)OC3C(O)C(O)C(CO)OC3c2c1O#155334

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.937; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound accumulation in C. elegans
Dataset #4 · -15.1151902183673