2-(3,5-dihydroxyphenyl)-3-[5-[[(2S,4R,5R,6S)-6-[[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID: 57262904
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL25937940, DTXSID80720698, 2-(3,5-dihydroxyphenyl)-3-[5-[[(2S,4R,5R,6S)-6-[[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one |
|---|---|
| Topological Polar Surface Area | 362.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-(3,5-dihydroxyphenyl)-3-[5-[[(2S,4R,5R,6S)-6-[[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C42H42O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQNGUELNPKCVHT-XMPUZTMESA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.515 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.739 |
| Compound Name | 2-(3,5-dihydroxyphenyl)-3-[5-[[(2S,4R,5R,6S)-6-[[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 898.217 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.217 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 898.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.549511200000002 |
| Inchi | InChI=1S/C42H42O22/c1-13-36(33(55)35(57)41(59-13)63-39-30(52)27-22(49)8-20(47)10-24(27)60-37(39)14-2-16(43)6-17(44)3-14)58-12-26-29(51)32(54)34(56)42(62-26)64-40-31(53)28-23(50)9-21(48)11-25(28)61-38(40)15-4-18(45)7-19(46)5-15/h2-11,13,26,29,32-51,54-57H,12H2,1H3/t13?,26-,29?,32+,33?,34+,35?,36?,37?,38?,39?,40?,41?,42-/m0/s1 |
| Smiles | CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=CC(=C4)O)O)O)O)OC[C@H]5C([C@H]([C@H]([C@@H](O5)OC6C(OC7=CC(=CC(=C7C6=O)O)O)C8=CC(=CC(=C8)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients