(1aS,7aS)-7a-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-8-yl]-4,6-dihydroxy-1a-(4-hydroxyphenyl)oxireno[2,3-b]chromen-7-one
PubChem CID: 137645303
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| Compound Synonyms | CHEMBL4082175 |
|---|---|
| Topological Polar Surface Area | 345.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1aS,7aS)-7a-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-8-yl]-4,6-dihydroxy-1a-(4-hydroxyphenyl)oxireno[2,3-b]chromen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C42H38O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLSLCZJALFPBET-QRTLDMMSSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.799 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.889 |
| Compound Name | (1aS,7aS)-7a-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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 | 878.191 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 878.191 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 878.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.164707888888895 |
| Inchi | InChI=1S/C42H38O21/c1-14-28(49)31(52)33(54)39(58-14)57-13-24-29(50)32(53)34(55)40(59-24)61-37-30(51)26-21(47)12-22(48)27(36(26)60-35(37)15-2-6-17(43)7-3-15)41-38(56)25-20(46)10-19(45)11-23(25)62-42(41,63-41)16-4-8-18(44)9-5-16/h2-12,14,24,28-29,31-34,39-40,43-50,52-55H,13H2,1H3/t14-,24+,28-,29+,31+,32-,33+,34+,39+,40-,41-,42-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=CC(=C4[C@]56C(=O)C7=C(C=C(C=C7O[C@]5(O6)C8=CC=C(C=C8)O)O)O)O)O)C9=CC=C(C=C9)O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients