Morusignin B
PubChem CID: 14492422
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| Compound Synonyms | Morusignin B, CHEBI:174399, DTXSID801174709, 127716-76-1, 1,3,5,8-Tetrahydroxy-2-(3-methyl-2-butenyl)xanthone, 1,3,5,8-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one, 1,3,5,8-Tetrahydroxy-2-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one, 1,3,5,8-TETRAHYDROXY-2-(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Description | Constituent of Morus insignis (mangosteen). Morusignin B is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5,8-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQSBDDHXYVQYHC-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1,3,5,8-Tetrahydroxy-2-(3-methyl-2-butenyl)xanthone, Morusignin B |
| Compound Name | Morusignin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -5.048050666666667 |
| Inchi | InChI=1S/C18H16O6/c1-8(2)3-4-9-12(21)7-13-15(16(9)22)17(23)14-10(19)5-6-11(20)18(14)24-13/h3,5-7,19-22H,4H2,1-2H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all