1-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] 4-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexyl]methyl] (2E,3E)-3-[(3,4-dihydroxyphenyl)methylidene]-2-[(4-hydroxyphenyl)methylidene]butanedioate
PubChem CID: 90676285
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| Compound Synonyms | CHEMBL3262202 |
|---|---|
| Topological Polar Surface Area | 387.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | 1-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] 4-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexyl]methyl] (2E,3E)-3-[(3,4-dihydroxyphenyl)methylidene]-2-[(4-hydroxyphenyl)methylidene]butanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C50H64O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLQIKEINPHHAHG-NFJSBNHXSA-N |
| Fcsp3 | 0.56 |
| Logs | -2.877 |
| Rotatable Bond Count | 22.0 |
| Logd | -0.41 |
| Compound Name | 1-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] 4-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexyl]methyl] (2E,3E)-3-[(3,4-dihydroxyphenyl)methylidene]-2-[(4-hydroxyphenyl)methylidene]butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1032.38 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1032.38 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1033.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.971185635616443 |
| Inchi | InChI=1S/C50H64O23/c51-20-35-39(60)41(62)43(64)47(72-35)68-13-11-49(24-53)9-7-28(18-37(49)58)22-70-45(66)31(15-26-1-4-30(55)5-2-26)32(16-27-3-6-33(56)34(57)17-27)46(67)71-23-29-8-10-50(25-54,38(59)19-29)12-14-69-48-44(65)42(63)40(61)36(21-52)73-48/h1-6,11,13,15-17,24-25,28-29,35-44,47-48,51-52,55-65H,7-10,12,14,18-23H2/b13-11-,31-15+,32-16+/t28-,29-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47+,48+,49+,50+/m0/s1 |
| Smiles | C1C[C@@]([C@H](C[C@H]1COC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C(=C\C3=CC=C(C=C3)O)/C(=O)OC[C@H]4CC[C@@]([C@H](C4)O)(/C=C\O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=O)O)(CCO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all