3-(1,1-Dimethylallyl)scopoletin
PubChem CID: 5377569
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| Compound Synonyms | 3-(1,1-Dimethylallyl)scopoletin, 19723-23-0, 7-hydroxy-6-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one, 3-(1,1-Dimethyl-2-propenyl)-7-hydroxy-6-methoxy-2H-1-benzopyran-2-one, Coumarin, 3-(1,1-dimethylallyl)-7-hydroxy-6-methoxy-, CHEBI:174419, NEUWPSXOYGGGFO-UHFFFAOYSA-N, DTXSID801148839, 3-(1',1'-Dimethylallyl)scopoletin, 2H-1-Benzopyran-2-one, 3-(1,1-dimethyl-2-propenyl)-7-hydroxy-6-methoxy-, 7-hydroxy-6-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one, 3-(1,1-Dimethyl-2-propenyl)-7-hydroxy-6-methoxy-2H-chromen-2-one #, 3-(1,1-Dimethyl-2-propen-1-yl)-7-hydroxy-6-methoxy-2H-1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Description | Constituent of Ruta graveolens (rue). 3-(1,1-Dimethylallyl)scopoletin is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 7-hydroxy-6-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycoumarins |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NEUWPSXOYGGGFO-UHFFFAOYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.398 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.219 |
| Synonyms | 3-(1,1-Dimethyl-2-propenyl)-7-hydroxy-6-methoxy-2H-1-benzopyran-2-one, 3-(1,1-Dimethylallyl)scopoletin |
| Compound Name | 3-(1,1-Dimethylallyl)scopoletin |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.113165484210526 |
| Inchi | InChI=1S/C15H16O4/c1-5-15(2,3)10-6-9-7-13(18-4)11(16)8-12(9)19-14(10)17/h5-8,16H,1H2,2-4H3 |
| Smiles | CC(C)(C=C)C1=CC2=CC(=C(C=C2OC1=O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 7-hydroxycoumarins |
- 1. Outgoing r'ship
FOUND_INto/from Arachniodes Mutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Flueggea Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gentiana Strictiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glinus Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Jasione Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Jurinea Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Machilus Odoratissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Machilus Zuihoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Mycetia Nutans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pilocarpus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Psiadia Anchusifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Sideritis Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Zanthoxylum Chiloperone (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all