Suberenol
PubChem CID: 5375166
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| Compound Synonyms | Suberenol, (E)-Suberenol, trans-Suberenol, 18529-47-0, 6-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one, Coumarin, 6-(3-hydroxy-3-methyl-1-butenyl)-7-methoxy-, (E)-, 2H-1-Benzopyran-2-one, 6-(3-hydroxy-3-methyl-1-butenyl)-7-methoxy-, (E)-, 6-(3-Hydroxy-3-methyl-1-butenyl)-7-methoxy-(E)-Coumarin, 6-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-7-methoxy-2H-chromen-2-one, 6-[(E)-3-Hydroxy-3-methyl-1-butenyl]-7-methoxy-2H-1-benzopyran-2-one, 6-((E)-3-hydroxy-3-methylbut-1-enyl)-7-methoxychromen-2-one, 6-((1E)-3-hydroxy-3-methylbut-1-en-1-yl)-7-methoxy-2H-chromen-2-one, TT3D5CTA3P, CHEBI:174410, DTXSID701318629, 7-METHOXY-6-(3-METHYL-3-OXIDANYL-BUT-1-ENYL)CHROMEN-2-ONE, 2H-1-Benzopyran-2-one, 6-(3-hydroxy-3-methyl-1-butenyl)-7-methoxy-, 6-(3-Hydroxy-3-methyl-1-buten-1-yl)-7-methoxy-2H-1-benzopyran-2-one, 6-[(1E)-3-Hydroxy-3-methyl-1-butenyl]-7-methoxy-2H-chromen-2-one #, 2H-1-Benzopyran-2-one, 6-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-7-methoxy-, 2H-1-Benzopyran-2-one, 6-[(1E)-3-hydroxy-3-methyl-1-butenyl]-7-methoxy-, 6-[(1E)-3-Hydroxy-3-methyl-1-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccoc=O)ccc6cc%10/C=C/CO)C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Isolated from Limonia acidissima (wood apple) and Citrus nobilis (king orange). (E)-Suberenol is found in many foods, some of which are beverages, sweet orange, citrus, and fruits. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LNFVZUMSDAIQDQ-VOTSOKGWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.31 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.148 |
| Synonyms | (E)-Suberenol, 6-(3-Hydroxy-3-methyl-1-butenyl)-7-methoxy-(e)-coumarin, Coumarin, 6-(3-hydroxy-3-methyl-1-butenyl)-7-methoxy-, (E)-, Suberenol, suberenol |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C, c=O, cOC, coc |
| Compound Name | Suberenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| 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 | -1.985465484210526 |
| Inchi | InChI=1S/C15H16O4/c1-15(2,17)7-6-11-8-10-4-5-14(16)19-13(10)9-12(11)18-3/h4-9,17H,1-3H3/b7-6+ |
| Smiles | CC(C)(/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O |
| 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 Artemisia Gmelini (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Reference:ISBN:9788172362461 - 5. Outgoing r'ship
FOUND_INto/from Hesperethusa Crenulata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084; ISBN:9788187748090 - 6. Outgoing r'ship
FOUND_INto/from Naringi Crenulata (Plant) Rel Props:Reference:ISBN:9788185042084