Celereoin
PubChem CID: 5315768
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| Compound Synonyms | Celereoin, 1-asarylethanone, 5-Hydroxymarmesin, CHEBI:174450, DTXSID701124725, 2',4',5'-Trimethoxy-Acetophenone, 1-(2,4,5-Trimethoxyphenyl)-Ethanone, 74560-02-4, 4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrouro[3,2-g]chromen-7-one, 5-hydroxy-7-(2-hydroxypropan-2-yl)-2H,6H,7H-furo[3,2-g]chromen-2-one, (-)-2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6O))CCO5)CO)C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Apium graveolens. Celereoin is found in wild celery and green vegetables. |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCBFKVBQHXJRCX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.614 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.306 |
| Synonyms | 1-(2,4,5-Trimethoxyphenyl)-ethanone, 1-(2,4,5-Trimethoxyphenyl)ethan-1-one, 1-(2,4,5-Trimethoxyphenyl)ethanone, 1-asarylethanone, 2,4,5-Trimethoxyacetophenone, 2',4',5'-Trimethoxy-acetophenone, 2',4',5'-Trimethoxyacetophenone, 5-Hydroxymarmesin, Acetophenone, 2',4',5'-trimethoxy-, Ethanone, 1-(2,4,5-trimethoxyphenyl)-, 1-Asarylethanone, celereoin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Celereoin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 262.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.707591884210526 |
| Inchi | InChI=1S/C14H14O5/c1-14(2,17)11-5-8-10(18-11)6-9-7(13(8)16)3-4-12(15)19-9/h3-4,6,11,16-17H,5H2,1-2H3 |
| Smiles | CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Psoralens |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Abutilon Graveolens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Apium Leptophyllum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Asteriscus Graveolens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Astragalus Graveolens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Casearia Graveolens (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Clinopodium Graveolens (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Helichrysum Graveolens (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Luffa Graveolens (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference: