1,3,5,8-Tetrahydroxyxanthone
PubChem CID: 5281626
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| Compound Synonyms | 2980-32-7, Desmethylbellidifolin, 1,3,5,8-Tetrahydroxyxanthone, Demethylbellidifolin, Bellidin, 1,3,5,8-Tetrahydroxyxanthen-9-one, 1,3,5,8-Tetrahydroxy-9H-xanthen-9-one, tetrahydroxyxanthone, Desmethybellidifolin, Xanthen-9-one, 1,3,5,8-tetrahydroxy-, 9H-Xanthen-9-one, 1,3,5,8-tetrahydroxy-, CHEMBL184574, G78B8Y1AI5, CHEBI:65480, 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one, Bellidin (Demethylbellidifolin), CCRIS 3853, BRN 0286545, Norbellidifodin, 1,3,5,8-Tetrahydroxylxanthone, NORBELLIDIFOLIN, Xanthen-9-one, 1.0, DESMETHYLBELLIDIFOLINE, UNII-G78B8Y1AI5, SCHEMBL9838546, DTXSID80183941, MPXAWSABMVLIBU-UHFFFAOYSA-N, HY-N2050, 1,3,5,8-Tetrahyroxyxanthen-9-one, BDBM50155426, MFCD01741488, 1,3,5,8-Tetrahydroxyxanthone,85%, AKOS030562784, 1,3,5,8-Tetrahydroxy-xanthen-9-one, AC-34631, DA-72686, MS-23662, CS-0018539, AA-504/21125006, AN-668/21246007, 1,3,5,8-Tetrahydroxyxanthone, Desmethylbellidifolin, Q27133925, EKU |
|---|---|
| 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 | Methyl xanthones |
| Deep Smiles | OcccO)ccc6)occc6=O))cO)ccc6O |
| 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;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21397, P22303, P27338, Q15078 |
| Iupac Name | 1,3,5,8-tetrahydroxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT261 |
| Xlogp | 2.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H8O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPXAWSABMVLIBU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.553 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.06 |
| Synonyms | 1,3,5,8-Tetrahydroxyxanthen-9-one, 1,3,5,8-Tetrahydroxyxanthone, Demethylbellidifolin, Desmethylbellidifolin, DMB, 1,3,5,8-tetrahydroxy xanthone, 1,3,5,8-tetrahydroxy-xanthone, 1,3,5,8-tetrahydroxyxanthone, demethylbellidifolin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 1,3,5,8-Tetrahydroxyxanthone |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.661709357894736 |
| Inchi | InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H |
| Smiles | C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Xanthones |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Consolida Oliveriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Drypetes Molunduana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Gentiana Bellidifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Gentiana Campestris (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Gentiana Kochiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Gentiana Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Gentiana Strictiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lophozia Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Monnina Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Polygala Fallax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Pyrus Calleryana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rhodiola Heterodonta (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 16. Outgoing r'ship
FOUND_INto/from Swertia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Swertia Chirata (Plant) Rel Props:Source_db:npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Swertia Chirayita (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Swertia Dilatata (Plant) Rel Props:Source_db:npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Swertia Lawii (Plant) Rel Props:Source_db:npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Swertia Leducii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Swertia Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Swertia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Swertia Paniculata (Plant) Rel Props:Reference:ISBN:9788185042084 - 26. Outgoing r'ship
FOUND_INto/from Swertia Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Wettsteinia Inversa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all