7-Methoxy-8-[(E)-3-oxo-1-butenyl]-2H-1-benzopyran-2-one
PubChem CID: 13917410
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| Compound Synonyms | Osthenone, 112789-90-9, 7-Methoxy-8-[(E)-3-oxo-1-butenyl]-2H-1-benzopyran-2-one, 7-Methoxy-8-[(E)-3-oxobut-1-enyl]chromen-2-one, AKOS032948248, FS-9394, F92858, (E)-7-Methoxy-8-(3-oxobut-1-en-1-yl)-2H-chromen-2-one, 7-methoxy-8-[(1E)-3-oxobut-1-en-1-yl]-2H-chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6/C=C/C=O)C)))))oc=O)cc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-8-[(E)-3-oxobut-1-enyl]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNFVAKUIMOKUQL-ZZXKWVIFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.479 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.603 |
| Synonyms | osthenone |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(C)=O, c=O, cOC, coc |
| Compound Name | 7-Methoxy-8-[(E)-3-oxo-1-butenyl]-2H-1-benzopyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.24 |
| 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 | -1.7564363111111108 |
| Inchi | InChI=1S/C14H12O4/c1-9(15)3-6-11-12(17-2)7-4-10-5-8-13(16)18-14(10)11/h3-8H,1-2H3/b6-3+ |
| Smiles | CC(=O)/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asterolasia Squamuligera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Junos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Reference:ISBN:9788172362461 - 7. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pluchea Dioscoridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pyrola Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Stevia Alpina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Strophanthus Eminii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Uncaria Perrottetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all