Molecule card · MolClass #2284

SILIBININ

SILIBININ: 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: SILIBININCompound accumulation in C. elegans · compound_name
MolClass ID: 2284
InChIKey: SEBFKMXJBCUCAI-HVHOJJEHSA-N
Canonical SMILES: COc1cc(ccc1(O))C2Oc3cc(ccc3(OC2(CO)))C4Oc5cc(O)cc(O)c5(C(=O)C4(O))
Standard InChI: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m1/s1
Stored Murcko scaffold: O1c2ccc(cc2OC(c3ccccc3)C1)C4Oc5ccccc5[CH]C4

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.

103168516#25446
57264327#28311
COc1cc(ccc1O)C1Oc2cc(ccc2OC1CO)C1Oc2cc(O)cc(O)c2C(=O)C1O#156469

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.102; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound accumulation in C. elegans
Dataset #4 · -13.2067846032217