Brasimarin C
PubChem CID: 10341168
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| Compound Synonyms | Brasimarin C, (8R,9R)-5-hydroxy-8,9-dimethyl-6-(3-methylbut-2-enyl)-4-phenyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione, (8R,9R)-5-hydroxy-8,9-dimethyl-6-(3-methylbut-2-enyl)-4-phenyl-8,9-dihydropyrano(2,3-f)chromene-2,10-dione, CHEMBL476875, 514214-47-2 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8R,9R)-5-hydroxy-8,9-dimethyl-6-(3-methylbut-2-enyl)-4-phenyl-8,9-dihydropyrano[2,3-f]chromene-2,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C25H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZJXOEBUGDGYYOO-HUUCEWRRSA-N |
| Fcsp3 | 0.28 |
| Logs | -5.218 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.75 |
| Compound Name | Brasimarin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.328931066666667 |
| Inchi | InChI=1S/C25H24O5/c1-13(2)10-11-17-23(28)20-18(16-8-6-5-7-9-16)12-19(26)30-25(20)21-22(27)14(3)15(4)29-24(17)21/h5-10,12,14-15,28H,11H2,1-4H3/t14-,15-/m1/s1 |
| Smiles | C[C@@H]1[C@H](OC2=C(C1=O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C(=C2CC=C(C)C)O)C |
| 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