(1E,6e)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-methylphenyl)-1,6-heptadiene-3,5-dione
PubChem CID: 44629981
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| Compound Synonyms | SCHEMBL2622435, DB-222518, (1E,6e)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-methylphenyl)-1,6-heptadiene-3,5-dione |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLOIFQIPYKRTPY-KZZDLZNXSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | 0.669 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.227 |
| Compound Name | (1E,6e)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-methylphenyl)-1,6-heptadiene-3,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.382249488888888 |
| Inchi | InChI=1S/C22H22O5/c1-15-4-5-16(12-21(15)26-2)6-9-18(23)14-19(24)10-7-17-8-11-20(25)22(13-17)27-3/h4-13,25H,14H2,1-3H3/b9-6+,10-7+ |
| Smiles | CC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Curcuma Xanthorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients