Hyperxanthone E
PubChem CID: 11151593
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| Compound Synonyms | hyperxanthone E, CHEBI:66058, 819860-76-9, 5,9,11-trihydroxy-3,3-dimethyl-1,2-dihydropyrano[3,2-a]xanthen-12-one, 5,9,11-trihydroxy-3,3-dimethyl-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one, 5,9,11-trihydroxy-3,3-dimethyl-1,2-dihydropyrano(3,2-a)xanthen-12-one, 5,9,11-trihydroxy-3,3-dimethyl-2,3-dihydropyrano(3,2-a)xanthen-12(1H)-one, pyrano(3,2-a)xanthen-12(1H)-one, 2,3-dihydro-5,9,11-trihydroxy-3,3-dimethyl-, pyrano[3,2-a]xanthen-12(1H)-one, 2,3-dihydro-5,9,11-trihydroxy-3,3-dimethyl-, CHEMBL521005, AKOS040734309, Q27134569 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,9,11-trihydroxy-3,3-dimethyl-1,2-dihydropyrano[3,2-a]xanthen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXBWMJZDYVJVIV-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.219 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.01 |
| Compound Name | Hyperxanthone E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.808350666666667 |
| Inchi | InChI=1S/C18H16O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h5-7,19-21H,3-4H2,1-2H3 |
| Smiles | CC1(CCC2=C(O1)C(=CC3=C2C(=O)C4=C(C=C(C=C4O3)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all