5,6-Dihydroxy-1,3-dimethoxy-9H-xanthen-9-one
PubChem CID: 53439039
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| Compound Synonyms | 5,6-Dihydroxy-1,3-dimethoxy-9H-xanthen-9-one, 94936-03-5, DTXSID60701682, CHEMBL3093481, DTXCID30652430, 1,3-dimethoxy-5,6-dihydroxyxanthone, 5,6-dihydroxy-1,3-dimethoxyxanthen-9-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccOC))ccc6)occc6=O))cccc6O))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 | 400.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5,6-dihydroxy-1,3-dimethoxyxanthen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | UWYJVMLBMYBZSD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1,3-dimethoxy-5,6-dihydroxyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 5,6-Dihydroxy-1,3-dimethoxy-9H-xanthen-9-one |
| Exact Mass | 288.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 288.25 |
| 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/C15H12O6/c1-19-7-5-10(20-2)12-11(6-7)21-15-8(13(12)17)3-4-9(16)14(15)18/h3-6,16,18H,1-2H3 |
| Smiles | COC1=CC2=C(C(=C1)OC)C(=O)C3=C(O2)C(=C(C=C3)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 Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Securidaca Inappendiculata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Securigera Securidaca (Plant) Rel Props:Reference: