2-[4,6-Dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbaldehyde
PubChem CID: 155544402
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| Compound Synonyms | CHEMBL4526847 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C26H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMZBNCRJLZPYQD-UHFFFAOYSA-N |
| Fcsp3 | 0.2692307692307692 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 2-[4,6-Dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.168 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 450.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.915383036363638 |
| Inchi | InChI=1S/C26H26O7/c1-13(2)6-7-14-18(28)11-19(29)21(24(14)31-5)25-17(12-27)16-10-20(30)23-15(22(16)32-25)8-9-26(3,4)33-23/h6,8-12,28-30H,7H2,1-5H3 |
| Smiles | CC(=CCC1=C(C(=C(C=C1O)O)C2=C(C3=CC(=C4C(=C3O2)C=CC(O4)(C)C)O)C=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients