Chiricanine A
PubChem CID: 11087176
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| Compound Synonyms | Chiricanine A, 2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]benzene-1,3-diol, 350593-30-5, 2-(3-methylbut-2-enyl)-5-((E)-2-phenylethenyl)benzene-1,3-diol, CHEMBL471087, SCHEMBL19717932, AKOS040762922, (E)-2-(3-Methylbut-2-en-1-yl)-5-styrylbenzene-1,3-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C19H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJFRYKIVTYCTIO-MDZDMXLPSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.936 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.055 |
| Compound Name | Chiricanine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 280.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.145432542857142 |
| Inchi | InChI=1S/C19H20O2/c1-14(2)8-11-17-18(20)12-16(13-19(17)21)10-9-15-6-4-3-5-7-15/h3-10,12-13,20-21H,11H2,1-2H3/b10-9+ |
| Smiles | CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC=CC=C2)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gossypium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lonchocarpus Chiricanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all