Isogemichalcone B
PubChem CID: 42607532
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| Compound Synonyms | isogemichalcone B, CHEMBL517334, 3'-(4-Coumaroyloxy-3-methylbutyl-2(E)-enyl)-4,2',4'-trihydroxychalcone, C29H26O7, ((E)-4-(2,6-dihydroxy-3-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)phenyl)-2-methylbut-2-enyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, [(E)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, BDBM50269606, LMPK12120063, 189031-28-5 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | [(E)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Target Id | NPT30, NPT31 |
| Xlogp | 6.2 |
| Molecular Formula | C29H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKTQNXNBVRMYNF-YVMHTMGASA-N |
| Fcsp3 | 0.1034482758620689 |
| Logs | -3.574 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.594 |
| Compound Name | Isogemichalcone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.447224000000001 |
| Inchi | InChI=1S/C29H26O7/c1-19(18-36-28(34)17-8-21-5-11-23(31)12-6-21)2-13-24-27(33)16-14-25(29(24)35)26(32)15-7-20-3-9-22(30)10-4-20/h2-12,14-17,30-31,33,35H,13,18H2,1H3/b15-7+,17-8+,19-2+ |
| 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 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Dadah (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Canthium Berberidifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all