[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 71720749
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| Compound Synonyms | CHEMBL2336744 |
|---|---|
| Topological Polar Surface Area | 389.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C41H52O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGEMAARQFGMGBZ-OTGHDJAGSA-N |
| Fcsp3 | 0.6097560975609756 |
| Logs | -2.566 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.469 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 944.28 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 944.28 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 944.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9672143393939445 |
| Inchi | InChI=1S/C41H52O25/c1-13-26(47)30(51)34(55)38(59-13)58-12-24-29(50)32(53)36(40(63-24)60-17-7-18(45)25-19(46)9-20(61-21(25)8-17)15-3-5-16(44)6-4-15)66-41-37(33(54)28(49)23(64-41)11-57-14(2)43)65-39-35(56)31(52)27(48)22(10-42)62-39/h3-9,13,22-24,26-42,44-45,47-56H,10-12H2,1-2H3/t13-,22+,23+,24+,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41-/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=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Ruyschiana (Plant) Rel Props:Source_db:cmaup_ingredients