(2S)-5,7-dihydroxy-2-[4-[(2R)-3-hydroxy-2-(2-methoxyphenoxy)propoxy]-3,5-dimethoxyphenyl]-2,3-dihydrochromen-4-one
PubChem CID: 163081345
Connections displayed (default: 10).
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| Topological Polar Surface Area | 133.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[4-[(2R)-3-hydroxy-2-(2-methoxyphenoxy)propoxy]-3,5-dimethoxyphenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C27H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHZYGNYHCAQMLT-VGSWGCGISA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -4.513 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.001 |
| Compound Name | (2S)-5,7-dihydroxy-2-[4-[(2R)-3-hydroxy-2-(2-methoxyphenoxy)propoxy]-3,5-dimethoxyphenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.187168200000001 |
| Inchi | InChI=1S/C27H28O10/c1-32-20-6-4-5-7-21(20)36-17(13-28)14-35-27-24(33-2)8-15(9-25(27)34-3)22-12-19(31)26-18(30)10-16(29)11-23(26)37-22/h4-11,17,22,28-30H,12-14H2,1-3H3/t17-,22+/m1/s1 |
| Smiles | COC1=CC=CC=C1O[C@H](CO)COC2=C(C=C(C=C2OC)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cussonia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Source_db:cmaup_ingredients