Wallichinine
PubChem CID: 5315280
Connections displayed (default: 10).
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| Compound Synonyms | Wallichinine, 125292-97-9, Wallichinine D, 4-[(E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one, 2,5-Cyclohexadien-1-one, 4-[2-(3,4-dimethoxyphenyl)-1-methylethenyl]-4,5-dimethoxy-2-(2-propen-1-yl)-, CHEMBL609160, AKOS032948274, AKOS040762639, FS-8769 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VKYZYTYFGUQBLS-RVDMUPIBSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.297 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.083 |
| Compound Name | Wallichinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.286903444444445 |
| Inchi | InChI=1S/C22H26O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-14H,1,8H2,2-6H3/b15-11+ |
| Smiles | C/C(=C\C1=CC(=C(C=C1)OC)OC)/C2(C=C(C(=O)C=C2OC)CC=C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Bavinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Hancei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Piper Polysyphorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Piper Puberulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Piper Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all