2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromen-4-one
PubChem CID: 5318892
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| Compound Synonyms | SCHEMBL564579, ZDA11973 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromen-4-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C25H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAAPHYJTKSTXSX-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.168 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 438.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.890451200000001 |
| Inchi | InChI=1S/C25H26O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,26-29,31H,3,6,9H2,1-2,4H3 |
| Smiles | CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients