Brasimarin A
PubChem CID: 5323581
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| Compound Synonyms | Brasimarin A, 6-benzoyl-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one, 6-Benzoyl-5-hydroxy-2,2-dimethyl-10-propyl-2H-pyrano[2,3-f]chromen-8-one, 6-benzoyl-5-hydroxy-2,2-dimethyl-10-propyl-2H,8H-pyrano[2,3-f]chromen-8-one, 6-Benzoyl-5-hydroxy-2,2-dimethyl-10-propyl-2H-pyrano(2,3-f)chromen-8-one, 6-benzoyl-5-hydroxy-2,2-dimethyl-10-propylpyrano(2,3-f)chromen-8-one, 6-benzoyl-5-hydroxy-2,2-dimethyl-10-propyl-2H,8H-pyrano(2,3-f)chromen-8-one, CHEMBL514685, 514214-45-0 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-benzoyl-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C24H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWYOEBGEICIGCR-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.045 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.297 |
| Compound Name | Brasimarin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.284072862068966 |
| Inchi | InChI=1S/C24H22O5/c1-4-8-15-13-17(25)28-23-18(15)22-16(11-12-24(2,3)29-22)21(27)19(23)20(26)14-9-6-5-7-10-14/h5-7,9-13,27H,4,8H2,1-3H3 |
| Smiles | CCCC1=CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Brasiliense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all