1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one
PubChem CID: 122179246
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| Compound Synonyms | CHEMBL3581978 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C33H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFBWKZPTSBKMPB-YPAIWGHGSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.076 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.593 |
| Compound Name | 1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.430086015384616 |
| Inchi | InChI=1S/C33H30O6/c34-25-14-9-22(10-15-25)7-4-8-24-19-27-29(37)20-30(38)31(28(36)18-11-21-5-2-1-3-6-21)33(27)39-32(24)23-12-16-26(35)17-13-23/h1-7,9-10,12-17,20,24,32,34-35,37-38H,8,11,18-19H2/b7-4+/t24-,32+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2C(=O)CCC3=CC=CC=C3)O)O)C4=CC=C(C=C4)O)C/C=C/C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients