Tremulacin
PubChem CID: 442544
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| Compound Synonyms | Tremulacin, 29836-40-6, [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-3-yl] benzoate, MLS001424184, CHEBI:9657, [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxo-cyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]tetrahydropyran-3-yl] benzoate, beta-D-Glucopyranoside, 2-(((((1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl)oxy)methyl)phenyl), 2-benzoate, AC1L9D1T, Tremulacin(8CI), ((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-((1-hydroxy-6-oxo-cyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)tetrahydropyran-3-yl) benzoate, ((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-((1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)oxan-3-yl) benzoate, SureCN1055476, CHEMBL462996, MEGxp0_001328, SCHEMBL1055476, ACon1_001370, DTXSID10952263, HMS2052M17, HMS2232H17, CCG-101133, NC00383, NCGC00180579-01, DA-78594, FT137854, SMR000469223, C09973, AB00698351-05, BRD-A61856038-001-01-2, Q27108460, {2-[(2-O-Benzoylhexopyranosyl)oxy]phenyl}methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate, (2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-((1-hydroxy-6-oxocyclohex-2-enecarbonyloxy)methyl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl benzoate, 634-815-3 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C27H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCKCYCDBDYUIGM-LFMHJWGUSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.572 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.74 |
| Compound Name | Tremulacin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7551462105263163 |
| Inchi | InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1 |
| Smiles | C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Populus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Populus Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Populus Tremula (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Populus Tremuloides (Plant) Rel Props:Source_db:cmaup_ingredients