Prunose I
PubChem CID: 44575960
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| Compound Synonyms | CHEMBL504221, PRUNOSE I, BDBM50260166, 1,4,3'',4'',6''-penta-O-acetyl-6-O-p-coumaroylsucrose |
|---|---|
| Topological Polar Surface Area | 246.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P07943, n.a. |
| Iupac Name | [(2R,3R,4R,5R)-3-acetyloxy-5-(acetyloxymethyl)-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C32H40O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWFNDNSEUAIXJM-KVWRXITHSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.848 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.415 |
| Compound Name | Prunose I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.221 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 712.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.737454800000001 |
| Inchi | InChI=1S/C32H40O18/c1-16(33)42-12-24-28(46-18(3)35)30(48-20(5)37)27(40)23(49-24)14-45-32(15-44-17(2)34)31(41)29(47-19(4)36)25(50-32)13-43-26(39)11-8-21-6-9-22(38)10-7-21/h6-11,23-25,27-31,38,40-41H,12-15H2,1-5H3/b11-8+/t23-,24-,25-,27+,28-,29+,30-,31-,32-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)CO[C@]2([C@@H]([C@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)OC(=O)C)O)COC(=O)C)O)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all