8-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
PubChem CID: 21591196
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| Compound Synonyms | SCHEMBL2688888, DTXSID601116977, 134955-26-3, 8-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C25H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMHJTUNINWRWFT-FRKPEAEDSA-N |
| Fcsp3 | 0.24 |
| Logs | -2.501 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.007 |
| Compound Name | 8-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.924630266666668 |
| Inchi | InChI=1S/C25H26O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-21(28)24-22(29)14-23(30-25(19)24)17-8-10-18(26)11-9-17/h5,7-11,13-14,26-28H,4,6,12H2,1-3H3/b16-7+ |
| Smiles | CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients