Xanthoangelol B
PubChem CID: 10409180
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| Compound Synonyms | xanthoangelol B, 132998-81-3, (+)-Xanthoangelol B, PA91X8J87C, UNII-PA91X8J87C, MLS002472953, (E)-1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, SMR001397061, (2E)-(+)-1-(2,4-Dihydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)phenyl)-3-(4-hydroxyphenyl)-2-propen-1-one, 2-Propen-1-one, 1-(2,4-dihydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)phenyl)-3-(4-hydroxyphenyl)-, (2E)-(+)-, 2-Propen-1-one, 1-(2,4-dihydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadienyl)phenyl)-3-(4-hydroxyphenyl)-, (2E)-(+)-, 2-Propen-1-one, 1-(2,4-dihydroxy-3-(6-hydroxy-3,7-dimethyl-2,7-octadienyl)phenyl)-3-(4-hydroxyphenyl)-, (E,E)-(+)-, 2-Propen-1-one, 1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl]phenyl]-3-(4-hydroxyphenyl)-, (2E)-(+)-, CHEMBL494082, SCHEMBL14523855, BDBM76798, cid_10409180, HMS2268I18, LMPK12120054, AKOS040735997, (E)-1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethyl-octa-2,7-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one, (E)-1-[3-[(2E)-3,7-dimethyl-6-oxidanyl-octa-2,7-dienyl]-2,4-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Description | Xanthoangelol b 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, xanthoangelol b is considered to be a flavonoid lipid molecule. Xanthoangelol b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol b can be found in angelica, which makes xanthoangelol b a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75164, Q96LD8, Q9BQF6, Q9GZR1, Q96QE3, Q9IGQ6, P84022, P42574, O75496, O94925, Q99700, P43220, Q77YF9, Q9NUW8, Q13148, O94782, Q03431, P63092, O95398, Q2G2U1, O07911 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1255, NPT1256, NPT1257, NPT979 |
| Xlogp | 6.0 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCHZAFAGBAEJJJ-BAYITLGHSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.865 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.3 |
| Compound Name | Xanthoangelol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.8357628 |
| Inchi | InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+ |
| Smiles | CC(=C)C(CC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all