(E)-3-[3,5-Dimethoxy-4-[[(E)-3,7-dimethyl-2,6-octadienyl]oxy]phenyl]propenal
PubChem CID: 11175348
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| Compound Synonyms | Nelumal A, geranyloxy sinapyl aldehyde, CHEMBL464705, SCHEMBL18265465, (E)-3-[3,5-Dimethoxy-4-[[(E)-3,7-dimethyl-2,6-octadienyl]oxy]phenyl]propenal, (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dimethoxyphenyl]prop-2-enal |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q96RI1 |
| Iupac Name | (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dimethoxyphenyl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXLSEBZIZVYKKV-NRHDHWSESA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.155 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.053 |
| Compound Name | (E)-3-[3,5-Dimethoxy-4-[[(E)-3,7-dimethyl-2,6-octadienyl]oxy]phenyl]propenal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.6935962 |
| Inchi | InChI=1S/C21H28O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h7-8,10-12,14-15H,6,9,13H2,1-5H3/b10-7+,17-11+ |
| Smiles | CC(=CCC/C(=C/COC1=C(C=C(C=C1OC)/C=C/C=O)OC)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Nelumbifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all