(1E,6E)-1,7-bis(4-acetyl-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID: 44582616
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL516282 |
|---|---|
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1E,6E)-1,7-bis(4-acetyl-3-methoxyphenyl)hepta-1,6-diene-3,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C25H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRTGAHVLTQFFKG-NXZHAISVSA-N |
| Fcsp3 | 0.2 |
| Logs | -5.019 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.652 |
| Compound Name | (1E,6E)-1,7-bis(4-acetyl-3-methoxyphenyl)hepta-1,6-diene-3,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.139709812903226 |
| Inchi | InChI=1S/C25H24O6/c1-16(26)22-11-7-18(13-24(22)30-3)5-9-20(28)15-21(29)10-6-19-8-12-23(17(2)27)25(14-19)31-4/h5-14H,15H2,1-4H3/b9-5+,10-6+ |
| Smiles | CC(=O)C1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)C(=O)C)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
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FOUND_INto/from Aristolochia Longa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
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FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
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