2-Methoxy-9H-xanthen-9-one
PubChem CID: 71034
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| Compound Synonyms | 2-Methoxyxanthen-9-one, 2-Methoxyxanthone, 2-Methoxy-9H-xanthen-9-one, 1214-20-6, 9H-Xanthen-9-one,2-methoxy-, 9H-Xanthen-9-one, 2-methoxy-, 2-Methoxy-xanthen-9-one, MLS001143195, CHEMBL186609, KUC102603N, SMR000459198, Xanthen-9-one, 2-methoxy-, KBio3_002261, 7-methoxyxanthone, Spectrum_000120, Spectrum2_000425, Spectrum3_001321, Spectrum4_001601, Spectrum5_000321, BSPBio_003041, KBioGR_001941, KBioSS_000560, MLS000859019, SCHEMBL394209, SPBio_000410, KBio2_000560, KBio2_003128, KBio2_005696, 2-Methoxy-9H-xanthen-9-one #, DTXSID10153258, CHEBI:169168, HMS2203P05, HMS3356B16, BDBM50155417, CCG-40234, MFCD01312686, NCGC00178333-01, NS00097991, G83756, M50066, BRD-K02855712-001-02-5, BRD-K02855712-001-06-6, InChI=1/C14H10O3/c1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccccc6)c=O)cco6)cccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Hypericum subspecies and Mammea americana (mamey). 2-Methoxyxanthone is found in herbs and spices and fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 302.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxyxanthen-9-one |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O3 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | DVZCOQQFPCMIPO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 2-methoxy-9H-xanthen-9-one, 2-Methoxy-xanthen-9-one, 2-Methoxyxanthen-9-one, 2-Methoxyxanthone, 9H-Xanthen-9-one, 2-methoxy-, Xanthen-9-one, 2-methoxy-, 2-Methoxy-9H-xanthen-9-one, 2-methoxy-xanthone, 2-methoxy-xanthones, 2-methoxyxanthone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 2-Methoxy-9H-xanthen-9-one |
| Kingdom | Organic compounds |
| Exact Mass | 226.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.23 |
| 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/C14H10O3/c1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H3 |
| Smiles | COC1=CC2=C(C=C1)OC3=CC=CC=C3C2=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Xanthones |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Mysorense (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279