1,3,5,6-Tetrahydroxyxanthone
PubChem CID: 5479774
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| Compound Synonyms | 1,3,5,6-tetrahydroxyxanthone, 5084-31-1, 1,3,5,6-TETRAHYDROXY-9H-XANTHEN-9-ONE, 1,3,5,6-Tetrahydroxyxanthen-9-one, 1,3,5,6-Tetrahydroxyxantone, CHEMBL448040, SCHEMBL2313484, DTXSID80420484, BDBM50292547, AKOS030562600, FS-7794, DA-59794 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OcccO)ccc6)occc6=O))cccc6O))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12821, P54710, n.a. |
| Iupac Name | 1,3,5,6-tetrahydroxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT1166 |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H8O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCEBJWKUMKKCDF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.493 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.67 |
| Synonyms | 1,3,5,6-tetrahydroxy-xanthone, 1,3,5,6-tetrahydroxyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 1,3,5,6-Tetrahydroxyxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.032 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 260.2 |
| 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 | -3.661709357894736 |
| Inchi | InChI=1S/C13H8O6/c14-5-3-8(16)10-9(4-5)19-13-6(11(10)17)1-2-7(15)12(13)18/h1-4,14-16,18H |
| Smiles | C1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)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 Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Apetalum (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Canscora Alata (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tripterospermum Lanceolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all