7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(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]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
PubChem CID: 25178390
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| Compound Synonyms | CHEMBL502187 |
|---|---|
| Topological Polar Surface Area | 350.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(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]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -4.0 |
| Molecular Formula | C42H56O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEKIVVXNXGCBKQ-BJZIEULXSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -2.901 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.49 |
| Compound Name | 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(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]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 944.316 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 944.316 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 944.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.967487139393944 |
| Inchi | InChI=1S/C42H56O24/c1-14-24(43)29(48)32(51)39(61-14)59-12-21-27(46)31(50)34(53)41(64-21)66-38-28(47)22(13-60-40-33(52)30(49)25(44)15(2)62-40)65-42(35(38)54)63-20-10-19-23(37(57-5)36(20)56-4)26(45)18(11-58-19)16-6-8-17(55-3)9-7-16/h6-11,14-15,21-22,24-25,27-35,38-44,46-54H,12-13H2,1-5H3/t14-,15-,21+,22+,24-,25-,27+,28+,29+,30+,31-,32+,33+,34+,35+,38-,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)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)OC4=C(C(=C5C(=C4)OC=C(C5=O)C6=CC=C(C=C6)OC)OC)OC)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baphia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all