(2R,3S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 137656034
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| Compound Synonyms | CHEMBL4092558 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | WUWNEEGAGYFEHY-VDFKVXEMSA-N |
| Fcsp3 | 0.32 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | (2R,3S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -6.040062800000001 |
| Inchi | InChI=1S/C25H28O5/c1-15(2)8-7-9-16(3)12-13-18-19(26)14-20(27)21-22(28)23(29)24(30-25(18)21)17-10-5-4-6-11-17/h4-6,8,10-12,14,23-24,26-27,29H,7,9,13H2,1-3H3/b16-12+/t23-,24-/m1/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)[C@H]([C@H](O2)C3=CC=CC=C3)O)/C)C |
| Xlogp | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C25H28O5 |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients