5,7-dihydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 124355950
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5,7-dihydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXSXDAJQZZFAON-FQEVSTJZSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.358 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.807 |
| Compound Name | 5,7-dihydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.393692883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)25-21(23(17)29)24(30)19(12-31-25)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3/t20-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)C[C@@H](C(=C)C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:cmaup_ingredients