3-[2,4-Dihydroxy-5-methoxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one
PubChem CID: 5481230
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2,4-dihydroxy-5-methoxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQUYMJWQUIVZPN-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.574 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.706 |
| Compound Name | 3-[2,4-Dihydroxy-5-methoxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.327105518518518 |
| Inchi | InChI=1S/C21H20O6/c1-11(2)4-6-14-20(24)15(9-18(26-3)21(14)25)16-10-27-17-8-12(22)5-7-13(17)19(16)23/h4-5,7-10,22,24-25H,6H2,1-3H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1O)OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients