3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid
PubChem CID: 23902332
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| Compound Synonyms | Calyxanthone, 98973-45-6, DTXSID40635931, 9H-Xanthene-1-carboxylicacid, 3,8-dihydroxy-6-methyl-9-oxo-, 3,8-DIHYDROXY-6-METHYL-9-OXO-9H-XANTHENE-1-CARBOXYLIC ACID, CHEMBL4438577, ACon1_001669, DTXCID50586682, AKOS030562818, NCGC00180266-01, NCGC00180266-02!3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Methyl xanthones |
| Deep Smiles | OcccocccC)ccc6c=O)c%10cc%14)C=O)O))))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | XSPSQSXYKJASKD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-hydroxy-6-methoxy-3-methylxanthone-8-carboxylic acid (calyxanthone), calyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(=O)O, cO, coc |
| Compound Name | 3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid |
| Exact Mass | 286.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 286.24 |
| 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 |
| Inchi | InChI=1S/C15H10O6/c1-6-2-9(17)13-10(3-6)21-11-5-7(16)4-8(15(19)20)12(11)14(13)18/h2-5,16-17H,1H3,(H,19,20) |
| Smiles | CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)C(=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Ventilago Denticulata (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042138