1,3,5-Triacetoxyxanthone
PubChem CID: 70689651
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| Compound Synonyms | 1,3,5-Triacetoxyxanthone, CHEMBL2018436 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | CC=O)OcccOC=O)C)))ccc6)occc6=O))cccc6OC=O)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6,8-diacetyloxy-9-oxoxanthen-4-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H14O8 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | MLIXTGRWQUJPCV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1,3,5-triacetoxyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC(C)=O, coc |
| Compound Name | 1,3,5-Triacetoxyxanthone |
| Exact Mass | 370.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 370.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H14O8/c1-9(20)24-12-7-15(26-11(3)22)17-16(8-12)27-19-13(18(17)23)5-4-6-14(19)25-10(2)21/h4-8H,1-3H3 |
| Smiles | CC(=O)OC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3)OC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:ISBN:9770972795006