2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)chromen-4-one
PubChem CID: 5318896
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| Compound Synonyms | SCHEMBL564121 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)chromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C25H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEDWPQREESERDN-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 456.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.09333207878788 |
| Inchi | InChI=1S/C25H28O8/c1-12(2)13(7-8-25(3,4)32)9-16-18(28)11-19(29)20-21(30)22(31)24(33-23(16)20)15-6-5-14(26)10-17(15)27/h5-6,10-11,13,26-29,31-32H,1,7-9H2,2-4H3 |
| Smiles | CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients