2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 122835
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| Compound Synonyms | 7-O-Methylbavachin, 7-O-Methylbavachin, Bavachinin A, 2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, 129097-15-0, MFCD06858307, Bavachinin (1), SCHEMBL497829, CHEMBL4783450, DTXSID90941731, VOCGSQHKPZSIKB-UHFFFAOYSA-N, BDBM246521, LMPK12140040, DB-134040, 2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)chroman-4-one, 2,3-Dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, 2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOCGSQHKPZSIKB-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.711 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.789 |
| Compound Name | 2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8327986 |
| Inchi | InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3 |
| Smiles | CC(=CCC1=CC2=C(C=C1OC)OC(CC2=O)C3=CC=C(C=C3)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psoralea Acaulis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Psoralea Drupacea (Plant) Rel Props:Reference: