Xanthone
PubChem CID: 7020
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| Compound Synonyms | XANTHONE, 9H-Xanthen-9-one, 90-47-1, Xanthen-9-one, 9-Xanthenone, Benzophenone oxide, 9-Oxoxanthene, Xanthenone, Genicide, 9-Xanthone, Diphenylene ketone oxide, Dibenzo-gamma-pyrone, Xanthene, 9-oxo-, 9H-Xanthene, 9-oxo-, Caswell No. 905, Dibenzo-.gamma.-pyrone, NSC 14978, diphenyline ketone oxide, EINECS 201-997-7, UNII-9749WEV0CA, MFCD00005060, EPA Pesticide Chemical Code 086503, 9749WEV0CA, DTXSID6021795, CHEBI:37647, AI3-00077, XANTHONE [MI], NSC-14978, XANTHONE [USP-RS], CHEMBL186784, DTXCID201795, E 6, NSC14978, XANTHONE (USP-RS), Dibenzo(b,e)pyran-10-one, Dibenzo[b,e]pyran-10-one, 9Oxoxanthene, 9Xanthenone, Xanthen9one, 9Xanthone, Dibenzo-g-pyrone, Dibenzogammapyrone, 9HXanthen9one, xanthene-9-one, Xanthene, 9oxo, Dibenzo-I3-pyrone, 9HXanthene, 9oxo, Xanthone (Genicide), Xanthone (Standard), Xanthone, 97%, ST024714, Spectrum2_000052, Spectrum3_001884, SCHEMBL41161, BSPBio_003388, SPECTRUM200523, MLS002207109, SPBio_000203, ghl.PD_Mitscher_leg0.1212, HY-N0126R, KBio3_002891, WLN: T C666 BO IVJ, HMS3651G22, BCP21155, HY-N0126, STR05546, Tox21_301151, BDBM50155411, CCG-38356, s2372, STK372481, AKOS001213782, FX29267, SDCCGMLS-0066462.P001, CAS-90-47-1, NCGC00095484-01, NCGC00095484-02, NCGC00095484-03, NCGC00255049-01, DA-68731, SMR000112239, SY017687, CS-0007833, NS00039360, SW219800-1, X0005, EN300-20176, C22599, F15407, AC-907/21098006, Q421789, SR-05000002437, SR-05000002437-1, BRD-K27135764-001-08-7, F8889-9282, Z104477176, Xanthone, United States Pharmacopeia (USP) Reference Standard |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Deep Smiles | O=ccccccc6occ%10cccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21397, Q99714, B2RXH2, P55210, Q16637, P10636, P00352, P02791, P15428, P29466, P06280, P08684, n.a., P04062, Q9Y6L6, Q9NPD5, P0DTD1, P14679, P18669, P10275 |
| Iupac Name | xanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT261, NPT149, NPT48, NPT1226, NPT93, NPT51, NPT94, NPT151, NPT277, NPT501, NPT109, NPT741 |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H8O2 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNELGWHKGNBSMD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -4.005 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.893 |
| Synonyms | xanthone, xanthones |
| Esol Class | Soluble |
| Functional Groups | c=O, coc |
| Compound Name | Xanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.2 |
| 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 | -3.9584376666666663 |
| Inchi | InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
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