Inflacoumarin A
PubChem CID: 5318437
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| Compound Synonyms | Inflacoumarin A, 4-(4'-hydroxy-phenyl)-6-prenyl-7-hydroxy-coumarin |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-4-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNBLSJGPSGNSIN-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Logs | -3.527 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.582 |
| Compound Name | Inflacoumarin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4082653333333335 |
| Inchi | InChI=1S/C20H18O4/c1-12(2)3-4-14-9-17-16(13-5-7-15(21)8-6-13)10-20(23)24-19(17)11-18(14)22/h3,5-11,21-22H,4H2,1-2H3 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC(=O)C=C2C3=CC=C(C=C3)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients