Echinatin
PubChem CID: 6442675
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| Compound Synonyms | Echinatin, 34221-41-5, Retrochalcone, 4,4'-DIHYDROXY-2-METHOXYCHALCONE, 3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one, Echinantin, (E)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one, UNII-3816S4UA9R, 3816S4UA9R, 4',4-dihydroxy-2-methoxychalcone, CHEMBL141530, DTXSID301019928, 2-Propen-1-one, 3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-, (2E)-, (E)-3-(4-Hydroxy-2-methoxy-phenyl)-1-(4-hydroxy-phenyl)-propenone, MFCD00075719, Echinatin (Standard), SCHEMBL618086, HY-N0269R, DTXCID001477787, HY-N0269, BDBM50068267, LMPK12120431, s9437, AKOS016010242, CCG-267154, FE73854, AC-34080, AS-77068, 1ST174300, CS-0008288, Q27256724, Retrochalcone, 4,4'-Dihydroxy-2-methoxychalcone, Echinantin, (E)-3-(4-hydroxy-2-methoxy-phenyl)-1-(4-hydroxyphenyl)prop-2-en-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 | COcccO)ccc6/C=C/C=O)cccccc6))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 | 344.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, B4URF0, P10481, P07711, P07858, P11388, P11387, n.a., Q16236, P12821, Q9NUW8, F1MN93 |
| Iupac Name | (E)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT469, NPT214, NPT50 |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJKMIJNRNRLQSS-WEVVVXLNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.317 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.869 |
| Synonyms | 4,4'-dihydroxy-2'-methoxy-chalcone, 4,4’-dihydroxy-2’-methoxychalcone, echinatin |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | Echinatin |
| 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 | -3.5542607999999998 |
| Inchi | InChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5+ |
| Smiles | COC1=C(C=CC(=C1)O)/C=C/C(=O)C2=CC=C(C=C2)O |
| Nring | 2.0 |
| 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 Caccinia Macranthera (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Echinops Echinatus (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Echinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:ISBN:9788172361150 - 8. Outgoing r'ship
FOUND_INto/from Luffa Echinata (Plant) Rel Props:Reference:ISBN:9788185042138 - 9. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279