1,3,5-Trimethoxyxanthone
PubChem CID: 11953368
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| Compound Synonyms | 1,3,5-trimethoxyxanthone, 1,3,5-trimethoxyxanthen-9-one, CHEMBL186416, 6563-50-4, SCHEMBL8484364, DTXSID80474588, RZTTWIXYIUTQIT-UHFFFAOYSA-N, 1,3,5-Trimethoxy-xanthen-9-one, BDBM50155432 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Methyl xanthones, Plant xanthones |
| Deep Smiles | COcccOC))ccc6)occc6=O))cccc6OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5-trimethoxyxanthen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | RZTTWIXYIUTQIT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,3,5-trimethoxyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 1,3,5-Trimethoxyxanthone |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| 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/C16H14O5/c1-18-9-7-12(20-3)14-13(8-9)21-16-10(15(14)17)5-4-6-11(16)19-2/h4-8H,1-3H3 |
| Smiles | COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3)OC)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| 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