2-(4-Hydroxyphenyl)-5-hydroxy-2,3-dihydro-10-(3-methyl-2-butenyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:5,4-b']dipyran-4-one
PubChem CID: 13846826
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| Compound Synonyms | MEGxp0_000280, SCHEMBL6207285, ACon1_000193, 5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one, LMPK12140307, NCGC00180794-01, 2-(4-Hydroxyphenyl)-5-hydroxy-2,3-dihydro-10-(3-methyl-2-butenyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:5,4-b']dipyran-4-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C25H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDTJZCUQXSFLDW-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Logs | -4.37 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.531 |
| Compound Name | 2-(4-Hydroxyphenyl)-5-hydroxy-2,3-dihydro-10-(3-methyl-2-butenyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:5,4-b']dipyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9861636 |
| Inchi | InChI=1S/C25H26O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)22(28)21-19(27)13-20(29-24(18)21)15-6-8-16(26)9-7-15/h5-9,11-12,20,26,28H,10,13H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients