ferruginin A
PubChem CID: 10253728
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| Compound Synonyms | ferruginin A, CHEMBL513685, SCHEMBL21197461 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,10-trihydroxy-7-methyl-1,1,6-tris(3-methylbut-2-enyl)anthracen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C30H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAMZGZXMXKJMGF-UHFFFAOYSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -4.531 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.596 |
| Compound Name | ferruginin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.998453858823531 |
| Inchi | InChI=1S/C30H36O4/c1-17(2)8-9-22-20(7)14-21-15-23-27(29(34)26(21)28(22)33)24(31)16-25(32)30(23,12-10-18(3)4)13-11-19(5)6/h8,10-11,14-16,31,33-34H,9,12-13H2,1-7H3 |
| Smiles | CC1=CC2=CC3=C(C(=CC(=O)C3(CC=C(C)C)CC=C(C)C)O)C(=C2C(=C1CC=C(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients