Molecule card · MolClass #2299

DEOXYGEDUNIN

DEOXYGEDUNIN: 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: DEOXYGEDUNINCompound accumulation in C. elegans · compound_name
MolClass ID: 2299
InChIKey: VOUDTVRGPAGHGA-RZWHVDLWSA-N
Canonical SMILES: CC(=O)OC3CC5C(C)(C)C(=O)C=CC5(C)(C4CCC2(C)(C(=CC(=O)OC2(c1ccoc1))C34(C)))
Standard InChI: InChI=1S/C28H34O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h8-9,11-12,14-15,18-19,22,24H,7,10,13H2,1-6H3/t18?,19?,22-,24-,26+,27+,28+/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C=C3C2CCC4C5C=C[CH]CC5CCC34

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.

CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(=CC(=O)OC3c3ccoc3)C12C#155516

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.155; 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 · -24.3563697494677