2,3-Dimethoxyxanthen-9-one
PubChem CID: 253955
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,3-dimethoxyxanthen-9-one, 42833-49-8, 2,3-Dimethoxyxanthone, MLS001143193, CHEMBL1434162, KUC102592N, 6,7-Dimethoxyxanthone, NSC77511, SCHEMBL7331674, DTXSID80291717, 2,3-dimethoxy-9H-xanthen-9-one, HMS2269C20, SBA83349, BDBM50549275, NSC-77511, AKOS027379459, NCGC00488608-01, SMR000631620, CS-0203892 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccccc6OC))))occc6=O))cccc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q194T2, P02791, Q03164, P00811, O15118, P04062, Q92830, Q96QE3, O89049, P39748, Q9UNA4, Q9UBT6, P08659, P17405, P43220, Q16236, Q57TT1, Q9NUW8, Q13148, P37840, P14679 |
| Iupac Name | 2,3-dimethoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT538, NPT741 |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O4 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWCWUPRCWDSQEN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -4.445 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.834 |
| Synonyms | 2,3-dimethoxy-xanthone, 2,3-dimethoxy-xanthones, 2,3-dimethoxyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 2,3-Dimethoxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.25 |
| 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 |
| Esol | -4.015556557894737 |
| Inchi | InChI=1S/C15H12O4/c1-17-13-7-10-12(8-14(13)18-2)19-11-6-4-3-5-9(11)15(10)16/h3-8H,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C(=O)C3=CC=CC=C3O2)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Mysorense (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all