(2S,3R,4S,5S,6R)-2-[[(2R,3S)-3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11812840
Connections displayed (default: 10).
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| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C23H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEBSPWFAJLIEQM-JJGPTOORSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -2.896 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.918 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8541656705882366 |
| Inchi | InChI=1S/C23H28O11/c1-30-15-6-11(32-23-21(29)20(28)19(27)18(9-24)34-23)7-16-12(15)8-14(26)22(33-16)10-3-4-13(25)17(5-10)31-2/h3-7,14,18-29H,8-9H2,1-2H3/t14-,18+,19+,20-,21+,22+,23+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1C[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glochidion Zeylanicum (Plant) Rel Props:Source_db:cmaup_ingredients