Molecule card · MolClass #2199

CENTAUREIN

CENTAUREIN: 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: CENTAUREINCompound accumulation in C. elegans · compound_name
MolClass ID: 2199
InChIKey: GGMCFLXPZMBJMV-ZWOIFGKBSA-N
Canonical SMILES: COc1ccc(cc1(O))C=3Oc4cc(OC2OC(CO)C(O)C(O)C2(O))c(OC)c(O)c4(C(=O)C=3(OC))
Standard InChI: InChI=1S/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24+/m1/s1
Stored Murcko scaffold: O1C(=C[CH]c2ccc(OC3OCCCC3)cc12)c4ccccc4

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.

COSMOSIIN#2332
6604652#9810
17505641#29527
O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12#155637
COc1ccc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c(=O)c2OC)cc1O#155935
CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3C(=O)C=C(Oc3c2)c2ccc(OC(C)=O)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O#155947

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 193.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 522.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.91; 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 · -9.54935047021584