1-Hydroxy-3,7-dimethoxyxanthone
PubChem CID: 5488808
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| Compound Synonyms | 1-Hydroxy-3,7-dimethoxyxanthone, 13379-35-6, 1-hydroxy-3,7-dimethoxyxanthen-9-one, CCRIS 2244, Xanthen-9-one, 3,7-dimethoxy-1-hydroxy-, BRN 0263672, 9H-Xanthene-9-one, 3,7-dimethoxy-1-hydroxy-, 1-HYDROXY-3,7-DIMETHOXY-9H-XANTHEN-9-ONE, DTXSID10158369, Gentisein-3,7-dimethylether, DTXCID6080860, SCHEMBL15918267, CHEBI:174570, FG65294, 1-hydroxy-3,7-dimethoxy-xanthen-9-one, 3,7-Dimethoxy-1-hydroxy-Xanthen-9-one, 3,7-Dimethoxy-1-hydroxy-9H-Xanthene-9-one, E79800 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Methyl xanthones, Plant xanthones |
| Deep Smiles | COcccO)ccc6)occc6=O))cccc6))OC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-3,7-dimethoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWBPZAVSTQBRKT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.848 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.904 |
| Synonyms | 3,7-Dimethoxy-1-hydroxy-9H-xanthene-9-one, 3,7-Dimethoxy-1-hydroxy-xanthen-9-one, 1-hydroxy-3,7-dimethoxy-xanthone, 1-hydroxy-3,7-dimethoxyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 1-Hydroxy-3,7-dimethoxyxanthone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 272.25 |
| 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 |
| Esol | -4.213487199999999 |
| Inchi | InChI=1S/C15H12O5/c1-18-8-3-4-12-10(5-8)15(17)14-11(16)6-9(19-2)7-13(14)20-12/h3-7,16H,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Xanthones |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all