1,6-Dihydroxyxanthone
PubChem CID: 5493674
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| Compound Synonyms | 1,6-Dihydroxyxanthone, 1,6-dihydroxyxanthen-9-one, 5042-08-0, DTXSID60420523, Isoeuxanthone, 16-Dihydroxyxanthone, CHEMBL459695, SCHEMBL2316559, DTXCID60371369, IUSXGFFUHTXSRD-UHFFFAOYSA-N, 1,6-Dihydroxy-9H-xanthen-9-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | Occcccc6)occc6=O))cO)ccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1,6-dihydroxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H8O4 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUSXGFFUHTXSRD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -3.393 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.628 |
| Synonyms | 1,6-dihydroxyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 1,6-Dihydroxyxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 228.2 |
| 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 | -3.9747703647058827 |
| Inchi | InChI=1S/C13H8O4/c14-7-4-5-8-11(6-7)17-10-3-1-2-9(15)12(10)13(8)16/h1-6,14-15H |
| Smiles | C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3)O)O |
| 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 Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Securidaca Inappendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all