Prunose II
PubChem CID: 44575961
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| Compound Synonyms | CHEMBL453506, Prunose II, BDBM50260167, 1,3'',4'',6''-tetra-O-acetyl-6-O-p-coumaroylsucrose |
|---|---|
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| 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)-5-(acetyloxymethyl)-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C30H38O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWQIIMNNVXVFMQ-DCILAAIQSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -2.631 |
| Rotatable Bond Count | 18.0 |
| Logd | 0.125 |
| Compound Name | Prunose II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.211 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 670.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2553934851063846 |
| Inchi | InChI=1S/C30H38O17/c1-15(31)40-12-23-27(44-17(3)33)28(45-18(4)34)25(37)21(46-23)13-43-30(14-42-16(2)32)29(39)26(38)22(47-30)11-41-24(36)10-7-19-5-8-20(35)9-6-19/h5-10,21-23,25-29,35,37-39H,11-14H2,1-4H3/b10-7+/t21-,22-,23-,25+,26+,27-,28-,29-,30-/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)O)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