2-[4-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
PubChem CID: 162842125
Connections displayed (default: 10).
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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 | 908.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-[4-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C26H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJJINUFBVPYKFA-SMMGLDCCSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.529 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.996 |
| Compound Name | 2-[4-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-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 | -2.254075200000003 |
| Inchi | InChI=1S/C26H28O14/c27-8-17-20(32)22(34)26(38-17)40-24-18(9-28)39-25(23(35)21(24)33)36-12-3-1-10(2-4-12)15-7-14(31)19-13(30)5-11(29)6-16(19)37-15/h1-7,17-18,20-30,32-35H,8-9H2/t17-,18+,20+,21+,22-,23+,24+,25+,26+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H](O5)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients