(1aR,7aR)-7a-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-4,6-dihydroxy-1a-(4-hydroxyphenyl)oxireno[2,3-b]chromen-7-one
PubChem CID: 137659807
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| Compound Synonyms | CHEMBL4100177 |
|---|---|
| Topological Polar Surface Area | 286.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1aR,7aR)-7a-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-4,6-dihydroxy-1a-(4-hydroxyphenyl)oxireno[2,3-b]chromen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C36H28O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGLVZBADCVXKTN-XYTRNLESSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.299 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.241 |
| Compound Name | (1aR,7aR)-7a-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-4,6-dihydroxy-1a-(4-hydroxyphenyl)oxireno[2,3-b]chromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 732.133 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 732.133 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 732.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.492181996226419 |
| Inchi | InChI=1S/C36H28O17/c37-12-22-26(44)28(46)29(47)34(49-22)51-32-27(45)24-19(42)11-20(43)25(31(24)50-30(32)13-1-5-15(38)6-2-13)35-33(48)23-18(41)9-17(40)10-21(23)52-36(35,53-35)14-3-7-16(39)8-4-14/h1-11,22,26,28-29,34,37-44,46-47H,12H2/t22-,26-,28+,29-,34+,35-,36-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)[C@@]45C(=O)C6=C(C=C(C=C6O[C@@]4(O5)C7=CC=C(C=C7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients