Molecule card · MolClass #2079
GITOXIN
GITOXIN: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- GITOXINCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2079
- InChIKey
- LKRDZKPBAOKJBT-CSHJDMCESA-N
- Canonical SMILES
- [H]C48(CCC1([H])(C(CCC2(C)(C(C(O)CC12(O))C=3COC(=O)C=3))C8(C)(CCC(C4)OC7CC(O)C(OC6CC(O)C(OC5CC(O)C(O)C(C)O5)C(C)O6)C(C)O7)))
- Standard InChI
- InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20+,21-,23-,24+,25?,26+,27-,28+,29+,30+,32+,33?,34?,35+,36?,37-,38-,39+,40+,41+/m1/s1
- Stored Murcko scaffold
- O1[CH]C=C(C1)C2CCC3C2CCC4C5CCC(OC6OCC(OC7OCC(OC8OCCCC8)CC7)CC6)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.
- DIGITOXIN#2216
- HMDB01917#24306
- 103707689#25158
- 103556970#25223
- CC1OC(CC(O)C1O)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(CCC32O)C2COC(=O)C=2)C1#155192
- CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O#155762
- CC1OC(CC(O)C1O)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(O)CC32O)C2COC(=O)C=2)C1#156384
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 14
- 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
- 203.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 780.94 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.385
- 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 · 10.4267325881127