Prunetin 4'-O-glucoside
PubChem CID: 16398538
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| Compound Synonyms | Prunetrin, Prunetin 4'-O-glucoside, 154-36-9, prunitrin, Trifoside, CHEBI:78742, 5-hydroxy-7-methoxy-3-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-4H-chromen-4-one, 3-[4-(beta-D-Glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one, 5-hydroxy-7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, MLS001165137, CHEMBL1568702, DTXSID201318705, HMS2883M16, HY-N7645, AKOS002181851, FP157209, MS-28046, SMR000540442, CS-0134949, VU0510097-1, G12514, Q27147936, 4'-(beta-D-glucosyloxy)- 5-hydroxy-7-methoxyisoflavone, F3139-0724, 5,4'-dihydroxy-7-methoxyisoflavone 4'-O-beta-D-glucoside, 4-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl)phenyl beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P51151, Q962Y6, O15118, Q16236, Q96QE3, Q9UNA4, P08659, P38398 |
| Iupac Name | 5-hydroxy-7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT537, NPT538 |
| Xlogp | 1.2 |
| Molecular Formula | C22H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFUWGCQDMVDLIR-RECXWPGBSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.053 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.622 |
| Compound Name | Prunetin 4'-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.899729600000001 |
| Inchi | InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Lycaonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Albizia Gummifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ducrosia Ismaelis (Plant) Rel Props:Source_db:cmaup_ingredients