5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
PubChem CID: 162969477
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| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C26H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMVFWKLBYUMROT-GJKPXIFESA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.577 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.157 |
| Compound Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 564.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3482752000000024 |
| Inchi | InChI=1S/C26H28O14/c1-9-18(30)21(33)23(35)26(37-9)39-16-7-15-17(12(28)6-14(38-15)10-2-4-11(27)5-3-10)20(32)24(16)40-25-22(34)19(31)13(29)8-36-25/h2-7,9,13,18-19,21-23,25-27,29-35H,8H2,1H3/t9-,13+,18-,19-,21+,22+,23+,25-,26-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Urena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients