5,7-Dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
PubChem CID: 5319135
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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 | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQGTWGSNAAKPFF-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.085 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.371 |
| Compound Name | 5,7-Dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.01117508888889 |
| Inchi | InChI=1S/C21H22O6/c1-11(2)4-5-12-6-14(16(23)9-18(12)26-3)15-10-27-19-8-13(22)7-17(24)20(19)21(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3 |
| Smiles | CC(=CCC1=CC(=C(C=C1OC)O)C2COC3=CC(=CC(=C3C2=O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Lysistemon (Plant) Rel Props:Source_db:cmaup_ingredients