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-(4-methoxyphenyl)propan-1-one
PubChem CID: 122179248
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| Compound Synonyms | CHEMBL3581980 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| 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-(4-methoxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C34H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVIWTYPPWJVLDO-FBSHADQWSA-N |
| Fcsp3 | 0.2058823529411764 |
| Logs | -3.059 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.501 |
| 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-(4-methoxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.509133331707319 |
| Inchi | InChI=1S/C34H32O7/c1-40-27-16-7-22(8-17-27)9-18-29(37)32-31(39)20-30(38)28-19-24(4-2-3-21-5-12-25(35)13-6-21)33(41-34(28)32)23-10-14-26(36)15-11-23/h2-3,5-8,10-17,20,24,33,35-36,38-39H,4,9,18-19H2,1H3/b3-2+/t24-,33+/m0/s1 |
| Smiles | COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C3=C2O[C@@H]([C@H](C3)C/C=C/C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)O)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