Gemichalcone A
PubChem CID: 10006762
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| Compound Synonyms | Gemichalcone A, 3'-(4-Feruloyloxy-3-methylbutyl-2(Z)-enyl)-4,2',4'-trihydroxychalcone, ((Z)-4-(2,6-dihydroxy-3-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)phenyl)-2-methylbut-2-enyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, [(Z)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL2164987, BDBM50541033, LMPK12120065, 189031-25-2 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZHIKCIPCFAOPM-MZNNUVDVSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.902 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.344 |
| Compound Name | Gemichalcone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 516.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.529011515789476 |
| Inchi | InChI=1S/C30H28O8/c1-19(18-38-29(35)16-8-21-7-14-27(34)28(17-21)37-2)3-11-23-26(33)15-12-24(30(23)36)25(32)13-6-20-4-9-22(31)10-5-20/h3-10,12-17,31,33-34,36H,11,18H2,1-2H3/b13-6+,16-8+,19-3- |
| Smiles | C/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/COC(=O)/C=C/C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients