7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one
PubChem CID: 101776119
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C26H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCFQXQCEEPCZMO-FPXDEGAOSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.679 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.067 |
| Compound Name | 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 548.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4124711435897455 |
| Inchi | InChI=1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16-,19+,20-,21+,22-,23-,25+,26?/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients