Artomunoxanthentrione
PubChem CID: 15725888
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| Compound Synonyms | Artomunoxanthentrione, 6-Hydroxy-11-methoxy-3,3-dimethyl-9-(1-methylethenyl)-3H,7H-benzo[c]pyrano[3,2-h]xanthene-7,10,13-trione, 11-hydroxy-19-methoxy-7,7-dimethyl-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,10,14,16,19-octaene-13,18,21-trione, 11-hydroxy-19-methoxy-7,7-dimethyl-16-prop-1-en-2-yl-2,8-dioxapentacyclo(12.8.0.03,12.04,9.017,22)docosa-1(22),3(12),4(9),5,10,14,16,19-octaene-13,18,21-trione, 6-Hydroxy-11-methoxy-3,3-dimethyl-9-(1-methylethenyl)-3H,7H-benzo(c)pyrano(3,2-H)xanthene-7,10,13-trione, CHEBI:185522, DTXSID801111159, LMPK12111528, 139921-73-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2C1CCC1C(C)C3CCC4CCCCC4C3CC12 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COC=CC=O)ccC6=O))cccc6occC=CCOc6ccc%10c%14=O)))O)))))C)C))))))))))C=C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Artocarpus communis (breadfruit). Artomunoxanthentrione is found in breadfruit and fruits. |
| Scaffold Graph Node Level | OC1CCC(O)C2C1CCC1C(O)C3CCC4OCCCC4C3OC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 975.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-hydroxy-19-methoxy-7,7-dimethyl-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,10,14,16,19-octaene-13,18,21-trione |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H20O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2c1ccc1c(=O)c3ccc4c(c3oc21)C=CCO4 |
| Inchi Key | HYOUKKTWDGSFHB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 6-Hydroxy-11-methoxy-3,3-dimethyl-9-(1-methylethenyl)-3H,7H-benzo[c]pyrano[3,2-h]xanthene-7,10,13-trione, 6-Hydroxy-11-methoxy-3,3-dimethyl-9-(1-methylethenyl)-3H,7H-benzo[c]pyrano[3,2-H]xanthene-7,10,13-trione, artomunoxanthentrione |
| Esol Class | Poorly soluble |
| Functional Groups | COC1=CC(=O)ccC1=O, c=O, cC(=C)C, cC=CC, cO, cOC, coc |
| Compound Name | Artomunoxanthentrione |
| Kingdom | Organic compounds |
| Exact Mass | 444.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 444.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H20O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-10,28H,1H2,2-5H3 |
| Smiles | CC(=C)C1=C2C(=C3C(=C1)C(=O)C4=C(O3)C5=C(C=C4O)OC(C=C5)(C)C)C(=O)C=C(C2=O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoxanthones |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Communis (Plant) Rel Props:Source_db:fooddb_chem_all