Artonin D
PubChem CID: 14681573
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| Compound Synonyms | Artonin D, SCHEMBL16362769, CHEBI:176286, (E)-3-(2,4-dihydroxyphenyl)-1-[3-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Description | Constituent of Artocarpus heterophyllus (jackfruit). Artonin D is found in jackfruit and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(2,4-dihydroxyphenyl)-1-[3-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]prop-2-en-1-one |
| Nih Violation | True |
| Class | Linear 1,3-diarylpropanoids |
| Xlogp | 7.2 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Chalcones and dihydrochalcones |
| Molecular Formula | C40H36O10 |
| Inchi Key | JIQSDJNLGMFGDV-VZUCSPMQSA-N |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Compound Name | Artonin D |
| Kingdom | Organic compounds |
| Exact Mass | 676.231 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 676.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 676.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C40H36O10/c1-20-16-28(24-8-7-23(42)19-33(24)46)35(39(49)27-10-13-34-26(37(27)47)14-15-40(2,3)50-34)29(17-20)36-31(44)12-9-25(38(36)48)30(43)11-5-21-4-6-22(41)18-32(21)45/h4-15,17-19,28-29,35,41-42,44-48H,16H2,1-3H3/b11-5+ |
| Smiles | CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=C(C=CC(=C5O)C(=O)/C=C/C6=C(C=C(C=C6)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | 2'-Hydroxychalcones |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:fooddb_chem_all