5,7-Dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one
PubChem CID: 70683923
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| Compound Synonyms | CHEMBL2037155 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.7 |
| Molecular Formula | C26H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OABSCYOEXNPPTI-UHFFFAOYSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -3.207 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.711 |
| Compound Name | 5,7-Dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.375924800000001 |
| Inchi | InChI=1S/C26H28O6/c1-14(2)6-8-16-10-18(11-17(23(16)29)9-7-15(3)4)25-26(31-5)24(30)22-20(28)12-19(27)13-21(22)32-25/h6-7,10-13,27-29H,8-9H2,1-5H3 |
| Smiles | CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all