1-[(2R,3R)-7-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID: 122179251
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| Compound Synonyms | CHEMBL3581983 |
|---|---|
| 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-[(2R,3R)-7-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C34H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTLPTYDPUVCRIS-VOYLPPOXSA-N |
| Fcsp3 | 0.2058823529411764 |
| Logs | -3.664 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.573 |
| Compound Name | 1-[(2R,3R)-7-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)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/c1-40-31-20-30(39)32(29(38)18-9-22-7-14-26(36)15-8-22)34-28(31)19-24(4-2-3-21-5-12-25(35)13-6-21)33(41-34)23-10-16-27(37)17-11-23/h2-3,5-8,10-17,20,24,33,35-37,39H,4,9,18-19H2,1H3/b3-2+/t24-,33+/m1/s1 |
| Smiles | COC1=C2C[C@H]([C@@H](OC2=C(C(=C1)O)C(=O)CCC3=CC=C(C=C3)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