1,3,5-Trihydroxyxanthone
PubChem CID: 5281663
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| Compound Synonyms | 1,3,5-Trihydroxyxanthone, 6732-85-0, 1,3,5-trihydroxy-9H-xanthen-9-one, 1,3,5-Trihydroxyxanthen-9-one, CHEMBL365234, CHEBI:514, C10094, AC1NQYUD, Xanthen-9-one, 1.4, SureCN4743861, SCHEMBL4743861, DTXSID00415170, XESIWQIMUSNPRO-UHFFFAOYSA-N, 1,3,5-Trihydroxy-xanthen-9-one, BDBM50155436, AKOS040744421, FS-7723, Q27105308 |
|---|---|
| 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 | OcccO)ccc6)occc6=O))cccc6O |
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21397, n.a., P54710 |
| Iupac Name | 1,3,5-trihydroxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT261 |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H8O5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XESIWQIMUSNPRO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.43 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.351 |
| Synonyms | 1,3,5-trihydroxy-xanthones, 1,3,5-trihydroxyxanthone, 1,3,5-trihydroxyxanthones |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 1,3,5-Trihydroxyxanthone |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.8133079555555556 |
| Inchi | InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H |
| Smiles | C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=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 Anaxagorea Luzonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artocarpus Integra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Reference:ISBN:9788172363178 - 6. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Hypericum Sikokumontanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Leptochloa Digitata (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Osyris Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pinus Heldreichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Piper Umbellatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Polymnia Uvedalia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Senecio Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all