Trilobatin
PubChem CID: 6451798
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| Compound Synonyms | Trilobatin, 4192-90-9, p-Phlorizin, p-Phloridzin, PRUNINDIHYDROCHALCONE, phloretin-4'-O-glucoside, PRUNIN DIHYDROCHALCONE, phloretin-4'-beta-D-glucoside, 1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one, UNII-23298I791N, Phloretin-4-O-glucoside, PHLORIZIN, P-, CHEMBL514177, 23298I791N, FEMA NO. 4674, CHEBI:145829, DTXSID10194681, phloretin-4'-beta-D-glucopyranoside, PHLORETIN 4'-.BETA.-D-GLUCOSIDE, 3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside, 1-Propanone, 1-(4-(beta-D-glucopyranosyloxy)-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, 1-(4-(beta-D-glucopyranosyloxy)-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-propanone, 1-(2,6-dihydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-3-(4-hydroxyphenyl)propan-1-one, 1-PROPANONE, 1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,6-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-, 1-[4-(beta-d-glucopyranosyloxy)-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone, 3,5-dihydroxy-4-(3-(4-hydroxyphenyl)propanoyl)phenyl beta-D-glucopyranoside, 1-(2,6-Dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyphenyl)-3-(4-Hydroxyphenyl)Propan-1-One, Trilobatin (Standard), phloretin 4'-glucoside, phloretin 4'O-glucoside, MEGxp0_002006, SCHEMBL1144758, ACon1_000618, GTPL13073, HY-N4100R, DTXCID50117172, HY-N4100, 4'-O-beta-D-glucoside of phloretin, BDBM50256748, MFCD21333313, s9064, AKOS032948098, PHLORETIN 4'-BETA-D-GLUCOSIDE, CCG-269084, FT74240, NCGC00168907-01, AC-34712, AS-82792, DA-68334, CS-0032106, NS00121733, Q3539189, BRD-K75748852-001-01-6, Z3251695350, 1-(2,6-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)phenyl)-3-(4-hydroxyphenyl)propan-1-one, Phloretin 4'-glucoside, 1-[4-(?-D-Glucopyranosyloxy)-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q9HAS3 |
| Iupac Name | 1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C21H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSTCPEBQYSOEHV-QNDFHXLGSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.722 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.851 |
| Compound Name | Trilobatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 436.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7104122129032264 |
| Inchi | InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bazzania Trilobata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Solanum Erianthum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Usnea Longissima (Plant) Rel Props:Source_db:npass_chem_all