Neoisoliquiritine
PubChem CID: 5320092
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| Compound Synonyms | Neoisoliquiritin, 59122-93-9, Neoisoliquiritine, Isoneoliquiritin, UNII-3TQG647UAN, 3TQG647UAN, (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one, 2-Propen-1-one, 1-(4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-, isoliquiritigenin 4'-glucoside, CHEMBL4749052, Isoliquiritigenin 4'-O-glucoside, CHEBI:191686, DTXSID501316827, HY-N2122, AKOS040760590, FN65313, DA-56103, MS-27310, CS-0018642, Q27258020, 3-Hydroxy-4-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenyl hexopyranoside, (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one, 2-PROPEN-1-ONE, 1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-, (2E)- |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C21H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQWFHGOIUZFQPJ-LXGDFETPSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.207 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.042 |
| Compound Name | Neoisoliquiritine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7183676 |
| Inchi | InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Zehntneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dorstenia Dinklagei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycine Soja (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sapium Haematospermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all