1,3,6-Trihydroxyxanthone
PubChem CID: 10800304
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| Compound Synonyms | 1,3,6-Trihydroxyxanthone, 1,3,6-trihydroxyxanthen-9-one, 39731-47-0, 1,3,6-trihydroxy-9H-xanthen-9-one, 1,3,6-trihydroxyxanthen-9-one, 1,3,6-trihydroxy-9H-xanthen-9-one, CHEMBL468353, SCHEMBL9838788, WRIILVBYWBDSMT-UHFFFAOYSA-N, GLXC-20049, CS-0255273, G86249 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | Occcccc6)occc6=O))cO)ccc6)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,6-trihydroxyxanthen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H8O5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | WRIILVBYWBDSMT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | xanthone,1-3-6-trihydroxy |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 1,3,6-Trihydroxyxanthone |
| Exact Mass | 244.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 244.2 |
| 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 |
| Inchi | InChI=1S/C13H8O5/c14-6-1-2-8-10(4-6)18-11-5-7(15)3-9(16)12(11)13(8)17/h1-5,14-16H |
| Smiles | C1=CC2=C(C=C1O)OC3=CC(=CC(=C3C2=O)O)O |
| 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 Perforatum (Plant) Rel Props:Reference:ISBN:9780896038776