Demethoxyisogemichalcone C
PubChem CID: 10228895
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| Compound Synonyms | Demethoxyisogemichalcone C, CHEMBL514745, 3'-(4-Coumaroyloxy-3-methylbutyl-2(E)-enyl)-2,4,2',4'-tetrahydroxychalcone, CHEBI:140133, DTXSID101101038, BDBM50250979, LMPK12120122, 376362-05-9, (2E)-4-[3-[(2E)-3-(2,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]-2,6-dihydroxyphenyl]-2-methyl-2-buten-1-yl (2E)-3-(4-hydroxyphenyl)-2-propenoate, [(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, 3''-[gamma-hydroxymethyl-(E)-gamma-methylallyl]-2,4,2'',4''-tetrahydroxychalcone 11''-O-coumarate |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11511 |
| Iupac Name | [(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Target Id | NPT441 |
| Xlogp | 5.8 |
| Molecular Formula | C29H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXQUTHYOIGFGPG-MPKNGZDBSA-N |
| Fcsp3 | 0.1034482758620689 |
| Logs | -3.357 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.301 |
| Compound Name | Demethoxyisogemichalcone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 502.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.309617800000001 |
| Inchi | InChI=1S/C29H26O8/c1-18(17-37-28(35)15-5-19-3-8-21(30)9-4-19)2-11-23-26(33)14-12-24(29(23)36)25(32)13-7-20-6-10-22(31)16-27(20)34/h2-10,12-16,30-31,33-34,36H,11,17H2,1H3/b13-7+,15-5+,18-2+ |
| Smiles | C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all