(2S,3R,4S,5S,6R)-2-[[(2R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162984610
Connections displayed (default: 10).
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(2R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C23H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAHDEOGSDDFSTK-UEFJILAKSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.841 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.69 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(2R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.37398630909091 |
| Inchi | InChI=1S/C23H28O10/c1-29-12-8-16-13(4-6-15(31-16)11-3-5-14(25)18(7-11)30-2)17(9-12)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,15,19-28H,4,6,10H2,1-2H3/t15-,19-,20-,21+,22-,23-/m1/s1 |
| Smiles | COC1=CC2=C(CC[C@@H](O2)C3=CC(=C(C=C3)O)OC)C(=C1)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 Picea Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Punctata (Plant) Rel Props:Source_db:cmaup_ingredients