(2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-3-ol
PubChem CID: 15834310
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| Topological Polar Surface Area | 97.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-3-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C26H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WDWBDTMIXFXVMO-HFZDXXHNSA-N |
| Fcsp3 | 0.3076923076923077 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.184 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 452.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.270954963636364 |
| Inchi | InChI=1S/C26H28O7/c1-30-19-10-16(8-7-15-5-4-6-18(27)9-15)20-14-21(28)26(33-22(20)13-19)17-11-23(31-2)25(29)24(12-17)32-3/h4-6,9-13,21,26-29H,7-8,14H2,1-3H3/t21-,26+/m0/s1 |
| Smiles | COC1=CC(=C2C[C@@H]([C@H](OC2=C1)C3=CC(=C(C(=C3)OC)O)OC)O)CCC4=CC(=CC=C4)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients