Isooxypeucedanin
PubChem CID: 625383
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isooxypeucedanin, Iso-oxypeucedanin, 5058-15-1, 4-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one, XW1F9H282B, ISOOXYPEUCEDANINE, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(3-methyl-2-oxobutoxy)-, UNII-XW1F9H282B, 4-(3-Methyl-2-oxobutoxy)-7H-furo(3,2-g)(1)benzopyran-7-one, DTXSID40198596, 4-(3-Methyl-2-oxobutoxy)-7H-furo[3,2-g][1]benzopyran-7-one, 7H-furo[3,2-g][1]benzopyran-7-one, 4-(3-methyl-2-oxobutoxy)-, 4-(3-Methyl-2-oxobutoxy)-7H-furo[3,2-g]chromen-7-one, 5-BENZOFURANACRYLIC ACID, 6-HYDROXY-4-(3-METHYL-2-OXOBUTOXY)-, .DELTA.-LACTONE, 4-(3-methyl-2-oxobutoxy)furo(3,2-g)chromen-7-one, 4-(3-Methyl-2-oxobutoxy)-7H-furo(3,2-g)chromen-7-one, DTXCID00121087, USLPJJIUMAKBIU-UHFFFAOYSA-N, HY-N9364, AKOS040763722, DA-74575, CS-0159531, E88941, 4-(3-Methyl-2-oxobutoxy)-7H-furo[3,2-g]chromen-7-one #, 5-BENZOFURANACRYLIC ACID, 6-HYDROXY-4-(3-METHYL-2-OXOBUTOXY)-, DELTA-LACTONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6OCC=O)CC)C))))))cco5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USLPJJIUMAKBIU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -3.534 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.08 |
| Synonyms | isooxypeucedanin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c=O, cOC, coc |
| Compound Name | Isooxypeucedanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6847498380952377 |
| Inchi | InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,9H,8H2,1-2H3 |
| Smiles | CC(C)C(=O)COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Angelica Talwaniana (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lespedeza Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Niphogeton Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Persicaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Polygonum Orientale (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Reference:ISBN:9788185042084 - 16. Outgoing r'ship
FOUND_INto/from Skimmia Laureola (Plant) Rel Props:Reference:ISBN:9788185042138 - 17. Outgoing r'ship
FOUND_INto/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Vaccinium Bracteatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all