Flemichapparin
PubChem CID: 5374076
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| Compound Synonyms | Flemichapparin, (E)-1-(2,4-dihydroxy-5-methoxyphenyl)-3-phenylprop-2-en-1-one, Chalcone, 2',4'-dihydroxy-5'-methoxy-, Flemi chapparin, 28143-82-0, HHKHXCOFQIAPMB-BQYQJAHWSA-N, 2-Propen-1-one, 1-(2,4-dihydroxy-5-methoxyphenyl)-3-phenyl-, (E)-, LMPK12120136, 2-Propen-1-one, 1-(2,4-dihydroxy-5-methoxyphenyl)-3-phenyl-, (2E)-1-(2,4-Dihydroxy-5-methoxyphenyl)-3-phenyl-2-propen-1-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccC=O)/C=C/cccccc6)))))))))ccc6O)))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2,4-dihydroxy-5-methoxyphenyl)-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHKHXCOFQIAPMB-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0625 |
| Logs | -1.158 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.725 |
| Synonyms | 2',4'-dihydroxy-5'-methoxychalcone (flemichapparin), flemichapparin |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | Flemichapparin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9007607999999996 |
| Inchi | InChI=1S/C16H14O4/c1-20-16-9-12(14(18)10-15(16)19)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+ |
| Smiles | COC1=C(C=C(C(=C1)C(=O)/C=C/C2=CC=CC=C2)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Flemingia Chappar (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729