3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
PubChem CID: 163011070
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCUKTRIKOSSHLY-ZJKSJCJVSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.378 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.221 |
| Compound Name | 3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.466511278787879 |
| Inchi | InChI=1S/C22H22O11/c1-8(23)19-17(28)18(29)22(32-19)33-21-16(27)15-12(26)6-10(24)7-14(15)31-20(21)9-3-4-11(25)13(5-9)30-2/h3-8,17-19,22-26,28-29H,1-2H3/t8-,17+,18-,19+,22+/m1/s1 |
| Smiles | C[C@H]([C@H]1[C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Jubata (Plant) Rel Props:Source_db:cmaup_ingredients