[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(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: 21576262
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| Compound Synonyms | CHEMBL461396 |
|---|---|
| Topological Polar Surface Area | 377.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| 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,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(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 | 2.2 |
| Molecular Formula | C51H52O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSOXFPIGIUWTDU-SCYPOZLLSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -4.762 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.765 |
| Compound Name | [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(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 | 1048.28 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1048.28 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1048.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.603275266666669 |
| Inchi | InChI=1S/C51H52O24/c1-21-37(60)40(63)42(65)49(68-21)67-20-33-38(61)46(73-35(59)16-8-24-5-12-27(53)13-6-24)48(75-50-43(66)41(64)44(22(2)69-50)72-34(58)15-7-23-3-10-26(52)11-4-23)51(71-33)74-47-39(62)36-31(57)18-28(54)19-32(36)70-45(47)25-9-14-29(55)30(56)17-25/h3-19,21-22,33,37-38,40-44,46,48-57,60-61,63-66H,20H2,1-2H3/b15-7+,16-8+/t21-,22-,33+,37-,38-,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)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)OC(=O)/C=C/C8=CC=C(C=C8)O)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