(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID: 72547804
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| Compound Synonyms | SCHEMBL16362152 |
|---|---|
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Description | Constituent of the bark of Artocarpus heterophyllus (jackfruit). Artonin X is found in jackfruit and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Nih Violation | True |
| Class | Diarylheptanoids |
| Xlogp | 8.2 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Linear diarylheptanoids |
| Molecular Formula | C40H38O9 |
| Inchi Key | LSWPUMCBBKEXMW-VIZOYTHASA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | Artonin X |
| Substituent Name | Linear 1,7-diphenylheptane skeleton, Chalcone or dihydrochalcone, Cinnamylphenol, 2'-hydroxychalcone, Linear 1,3-diarylpropanoid, Hydroxycinnamic acid or derivatives, Cinnamic acid or derivatives, Acetophenone, Aryl alkyl ketone, Aryl ketone, Styrene, Resorcinol, Benzoyl, Phenol, Benzenoid, Monocyclic benzene moiety, Vinylogous acid, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Compound Name | (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Kingdom | Organic compounds |
| Exact Mass | 662.252 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 662.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 662.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C40H38O9/c1-21(2)4-11-27-33(44)16-14-29(38(27)47)40(49)36-30(26-12-10-25(42)20-35(26)46)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-7-23-5-8-24(41)9-6-23/h4-10,12-17,19-20,30-31,36,41-42,44-48H,11,18H2,1-3H3/b15-7+ |
| Smiles | CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=CC=C(C=C5)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Linear diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:fooddb_chem_all