CID 22524410
PubChem CID: 22524410
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| Compound Synonyms | Neoisoliquiritin, SCHEMBL25196411, LMPK12120022, (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6)O))C=O)/C=C/cccccc6))O)))))))))))))[C@@H][C@@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQWFHGOIUZFQPJ-XETXNTDKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.897 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.95 |
| Synonyms | neoisoliquiritin |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | CID 22524410 |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| 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 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients