7-Hydroxy-6-(2-(R)-Hydroxy-3-Methylbut-3-Enyl)Coumarin
PubChem CID: 12050842
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| Compound Synonyms | CHEMBL461949, 7-hydroxy-6-(2-(R)-hydroxy-3-methylbut-3-enyl)coumarin, 7-hydroxy-6-((2R)-2-hydroxy-3-methylbut-3-enyl)chromen-2-one, 7-hydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]chromen-2-one, BDBM50292578, 156547-96-5 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P22303 |
| Iupac Name | 7-hydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]chromen-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT204 |
| Xlogp | 2.4 |
| Molecular Formula | C14H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEWBSPSVQWSESZ-LLVKDONJSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -2.606 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.132 |
| Compound Name | 7-Hydroxy-6-(2-(R)-Hydroxy-3-Methylbut-3-Enyl)Coumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.046135511111111 |
| Inchi | InChI=1S/C14H14O4/c1-8(2)11(15)6-10-5-9-3-4-14(17)18-13(9)7-12(10)16/h3-5,7,11,15-16H,1,6H2,2H3/t11-/m1/s1 |
| Smiles | CC(=C)[C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all