Butyraxanthone C
PubChem CID: 44138728
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| Compound Synonyms | BUTYRAXANTHONE C, CHEMBL562167 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5,9,11-tetrahydroxy-3,3-dimethyl-6,10-bis(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Is Pains | False |
| Molecular Formula | C28H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSQCKCTZUMXJGJ-UHFFFAOYSA-N |
| Fcsp3 | 0.3928571428571428 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Butyraxanthone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.215 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 480.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.166953400000002 |
| Inchi | InChI=1S/C28H32O7/c1-13(2)7-9-15-18(29)12-19-22(23(15)31)25(33)21-17-11-20(30)28(5,6)35-27(17)24(32)16(26(21)34-19)10-8-14(3)4/h7-8,12,20,29-32H,9-11H2,1-6H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C4C(=C3C2=O)CC(C(O4)(C)C)O)O)CC=C(C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pentadesma Butyracea (Plant) Rel Props:Source_db:cmaup_ingredients