[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 21576261
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| Compound Synonyms | CHEMBL449412 |
|---|---|
| Topological Polar Surface Area | 357.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1980.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C51H52O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHDYGKCMNQFOEX-HIIJJAAKSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -4.506 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.958 |
| Compound Name | [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1032.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1032.29 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1032.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.728314800000003 |
| Inchi | InChI=1S/C51H52O23/c1-22-37(59)39(61)41(63)49(67-22)66-21-33-46(72-35(58)18-8-25-5-13-28(53)14-6-25)43(65)48(74-50-42(64)40(62)44(23(2)68-50)71-34(57)17-7-24-3-11-27(52)12-4-24)51(70-33)73-47-38(60)36-31(56)19-30(55)20-32(36)69-45(47)26-9-15-29(54)16-10-26/h3-20,22-23,33,37,39-44,46,48-56,59,61-65H,21H2,1-2H3/b17-7+,18-8+/t22-,23-,33+,37-,39+,40-,41+,42+,43-,44-,46-,48+,49+,50-,51-/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=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)OC(=O)/C=C/C8=CC=C(C=C8)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all