2-Hydroxyxanthone
PubChem CID: 74708
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| Compound Synonyms | 2-Hydroxyxanthone, 1915-98-6, 2-hydroxyxanthen-9-one, 9H-XANTHEN-9-ONE, 2-HYDROXY-, 2-Hydroxy-9H-xanthen-9-one, 2-hydroxy-9H-9-xanthenone, 2-Hydroxy-xanthen-9-one, CHEMBL185960, Xanthen-9-one, 2-hydroxy-, KBio2_003149, Spectrum_000121, 2-hydroxy-9-xanthenone, Spectrum2_001722, Spectrum3_001190, Spectrum4_001616, Spectrum5_000371, BSPBio_002839, KBioGR_001991, KBioSS_000581, SPBio_001764, 2-hydroxy-9H-xanthene-9-one, SCHEMBL1675981, 2-METHOXYXANTHONE_met006, KBio2_000581, KBio2_005717, KBio3_002339, 2-Hydroxy-9H-xanthen-9-one #, DTXSID60172676, CHEBI:108579, BAA91598, HY-N8739, 2-Hydroxy-9H-xanthen-9-one, 9CI, BDBM50155409, CCG-38792, MFCD01313127, AKOS022650645, SDCCGMLS-0066534.P001, NCGC00178442-01, DA-69796, PD118985, CS-0148992, BRD-K12336887-001-02-3, Q27187504 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | Occcccc6)c=O)cco6)cccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Hypericum subspecies, Mammea americana (mamey). 2-Hydroxyxanthone is found in herbs and spices, fruits, and mammee apple. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 289.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21397, P14679 |
| Iupac Name | 2-hydroxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT261, NPT741 |
| Xlogp | 3.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H8O3 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSACHQJPCNOREV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -3.49 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.71 |
| Synonyms | 2-hydroxy-9H-xanthen-9-one, 2-Hydroxy-9H-xanthen-9-one, 9CI, 2-Hydroxy-xanthen-9-one, 9H-Xanthen-9-one, 2-hydroxy-, Xanthen-9-one, 2-hydroxy-, 2-Hydroxy-9H-xanthen-9-one, 2-Hydroxy-9H-xanthen-9-one, 9ci, 2-hydroxy-xanthone, 2-hydroxy-xanthones, 2-hydroxyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 2-Hydroxyxanthone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.2 |
| 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 | -3.7876648 |
| Inchi | InChI=1S/C13H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)O |
| Nring | 3.0 |
| 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 Calophyllum Polyanthum (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Hypericum Mysorense (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Iphigenia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:fooddb_chem_all