3',4'-Methylenedioxy-7-hydroxy-6-isopentenyl flavone
PubChem CID: 180439
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| Compound Synonyms | 3',4'-Methylenedioxy-7-hydroxy-6-isopentenyl flavone, 126622-44-4, DTXSID70155258 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-7-hydroxy-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHTMKSFNYLNWIM-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -5.126 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.286 |
| Compound Name | 3',4'-Methylenedioxy-7-hydroxy-6-isopentenyl flavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.651078615384615 |
| Inchi | InChI=1S/C21H18O5/c1-12(2)3-4-13-7-15-17(23)10-19(26-20(15)9-16(13)22)14-5-6-18-21(8-14)25-11-24-18/h3,5-10,22H,4,11H2,1-2H3 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fagopyrum Cymosum (Plant) Rel Props:Source_db:cmaup_ingredients