(+)-Purpurin
PubChem CID: 44559427
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| Compound Synonyms | (+)-Purpurin, CHEMBL516163 |
|---|---|
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S,12S,15R,16R)-8-methoxy-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,7,9-trien-15-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C24H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YRLRQNVYUYVRRD-RLTFZFDCSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -5.506 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.083 |
| Compound Name | (+)-Purpurin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.409235412903226 |
| Inchi | InChI=1S/C24H24O7/c1-12(25)28-22-20-19-17(30-23(20)31-24(22,2)3)11-16(27-4)18-14(26)10-15(29-21(18)19)13-8-6-5-7-9-13/h5-9,11,15,20,22-23H,10H2,1-4H3/t15-,20+,22+,23-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@@H](OC3=CC(=C4C(=O)C[C@H](OC4=C23)C5=CC=CC=C5)OC)OC1(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Indigofera Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients