4-Hydroxyderricin
PubChem CID: 6438503
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| Compound Synonyms | 4-Hydroxyderricin, 55912-03-3, (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, PF5YY4IV2O, UNII-PF5YY4IV2O, HYDROXYDERRICIN, 4-, CHEMBL458094, (2E)-1-(2-HYDROXY-4-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE, 2-PROPEN-1-1-(2-HYDROXY-4-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-, 2-Propen-1-one, 1-(2-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-, (E)-, 4-Hydroxy-derricin, MLS000574847, SCHEMBL1024850, CHEBI:185630, DTXSID101316382, HMS2195D24, HY-N7204, BDBM50352809, LMPK12120041, AKOS040732315, NCGC00247540-01, AC-34565, MS-25148, PD158136, SMR000156233, CS-0105158, F82474, 2-Propen-1-one, 1-[2-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (2E)- |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Description | 4-hydroxyderricin is a member of the class of compounds known as 3-prenylated chalcones. 3-prenylated chalcones are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, 4-hydroxyderricin is considered to be a flavonoid lipid molecule. 4-hydroxyderricin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-hydroxyderricin can be found in angelica, which makes 4-hydroxyderricin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, P10636, P51450, Q194T2, P02791, Q03164, P10520, O75164, Q96KQ7, Q9UIF8, Q9IGQ6, P83916, Q9UNA4, P84022, P08659, O75496, Q99700, P43220, Q77YF9, P01215, Q9NUW8, O75874, Q13148, P37840, P18031, P19357 |
| Iupac Name | (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT483, NPT51 |
| Xlogp | 5.4 |
| Molecular Formula | C21H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDKYBPGIBVMHHB-KPKJPENVSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.34 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.65 |
| Compound Name | 4-Hydroxyderricin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.3181986000000006 |
| Inchi | InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+ |
| Smiles | CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all