Brasixanthone C
PubChem CID: 10001590
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| Compound Synonyms | brasixanthone C, CHEBI:65520, 12-(2-hydroperoxy-3-methylbut-3-en-1-yl)-5,8-dihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one, 12-(2-hydroperoxy-3-methylbut-3-enyl)-5,8-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one, brasi-xanthone C, 12-(2-hydroperoxy-3-methylbut-3-en-1-yl)-5,8-dihydroxy-2,2-dimethyl-2H,6H-pyrano(3,2-b)xanthen-6-one, 12-(2-hydroperoxy-3-methylbut-3-enyl)-5,8-dihydroxy-2,2-dimethylpyrano(3,2-b)xanthen-6-one, Q27133968, 407622-63-3 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | JSZZQWZCXGLNKJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | Brasixanthone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.137 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-(2-hydroperoxy-3-methylbut-3-enyl)-5,8-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -5.741949733333334 |
| Inchi | InChI=1S/C23H22O7/c1-11(2)17(30-27)10-15-21-13(7-8-23(3,4)29-21)19(25)18-20(26)14-9-12(24)5-6-16(14)28-22(15)18/h5-9,17,24-25,27H,1,10H2,2-4H3 |
| Smiles | CC(=C)C(CC1=C2C(=C(C3=C1OC4=C(C3=O)C=C(C=C4)O)O)C=CC(O2)(C)C)OO |
| Xlogp | 4.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C23H22O7 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Brasiliense (Plant) Rel Props:Source_db:cmaup_ingredients