Nigrolineaxanthone E
PubChem CID: 21576570
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| Compound Synonyms | Nigrolineaxanthone E, CHEMBL1254295, 1,5,6-trihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one, 639084-88-1 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,6-trihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Is Pains | True |
| Molecular Formula | C24H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFBAAHOFCQDCQH-UHFFFAOYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Nigrolineaxanthone E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 410.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.709422533333334 |
| Inchi | InChI=1S/C24H26O6/c1-7-24(4,5)17-21(29-6)13(9-8-12(2)3)18(26)16-19(27)14-10-11-15(25)20(28)22(14)30-23(16)17/h7-8,10-11,25-26,28H,1,9H2,2-6H3 |
| Smiles | CC(=CCC1=C(C2=C(C(=C1OC)C(C)(C)C=C)OC3=C(C2=O)C=CC(=C3O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Nigrolineata (Plant) Rel Props:Source_db:cmaup_ingredients