Suberenone
PubChem CID: 5321539
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| Compound Synonyms | SUBERENONE, 35897-95-1, 7-Methoxy-6-[(1E)-3-oxo-1-buten-1-yl]-2H-1-benzopyran-2-one, Subernon, XNF6K5GV6B, 7-methoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-one, CHEBI:174256, DTXSID501188696, 7-Methoxy-6-(3-oxo-1-butenyl)coumarin, 6-(trans-1-Buten-3-onyl)-7-methoxycoumarin, 7-Methoxy-6-(3-oxidanylidenebut-1-enyl)chromen-2-one, 7-Methoxy-6-(3-oxo-1-butenyl)-2H-1-benzopyran-2-one, 9CI, 7-methoxy-6-[(1E)-3-oxobut-1-en-1-yl]-2H-chromen-2-one, 7-Methoxy-6-[(E)-3-oxo-1-butenyl]-2H-1-benzopyran-2-one, 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-oxo-1-butenyl)-, (E)-, 2H-1-Benzopyran-2-one, 7-methoxy-6-[(1E)-3-oxo-1-buten-1-yl]- |
|---|---|
| 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 | COcccoc=O)ccc6cc%10/C=C/C=O)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSVYFPMXLIFUDJ-ONEGZZNKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.857 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 1.814 |
| Synonyms | 7-Methoxy-6-(3-oxo-1-butenyl)-2H-1-benzopyran-2-one, 9ci, 7-Methoxy-6-(3-oxo-1-butenyl)coumarin, suberenone |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(C)=O, c=O, cOC, coc |
| Compound Name | Suberenone |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.7564363111111108 |
| Inchi | InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+ |
| Smiles | CC(=O)/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumarins and derivatives |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gomphrena Globosa (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all