5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID: 44259358
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| Compound Synonyms | LMPK12112343 |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C28H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEJKEXUJCSYMCC-NUBQEMHQSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -4.312 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.065 |
| Compound Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 624.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.763288509090913 |
| Inchi | InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all