Artonin C
PubChem CID: 14681571
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| Compound Synonyms | Artonin C, SCHEMBL16558841 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 50.0 |
| Description | Constituent of Artocarpus heterophyllus (jackfruit). Artonin C is found in jackfruit and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| 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-[(E)-3-methylbut-1-enyl]benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one |
| Nih Violation | True |
| Class | Diarylheptanoids |
| Xlogp | 7.6 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Linear diarylheptanoids |
| Molecular Formula | C40H38O10 |
| Inchi Key | JMWCPXJWKKIWQK-NUTCGYRKSA-N |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Compound Name | Artonin C |
| Kingdom | Organic compounds |
| Exact Mass | 678.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 678.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 678.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-15,17-20,29-30,36,41-42,44-49H,16H2,1-3H3/b9-4+,13-6+ |
| Smiles | CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)/C=C/C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Linear diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:fooddb_chem_all