1,5,6-Trihydroxyxanthone
PubChem CID: 5281652
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| Compound Synonyms | 1,5,6-Trihydroxyxanthone, Mesuaxanthone B, MESUAXANTHONE-B, 5042-03-5, 1,5,6-trihydroxyxanthen-9-one, CHEBI:6786, C10082, AC1NQYTJ, SureCN149545, SCHEMBL149545, Mesuaxanthone-B, Mesuaxanthone B, CHEMBL3093483, DTXSID90415169, 1,5,6-trihydroxy-9H-xanthen-9-one, AKOS022662258, FT106516, CS-0158770, Q27107332 |
|---|---|
| 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 | OccO)cccc6occcccc6c%10=O)))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 | 1,5,6-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 | QVQLOWQNIFSVLU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,5,6-trihydroxyxanthone, mesuaxanthone b, mesuaxanthones b |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 1,5,6-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/c14-7-2-1-3-9-10(7)11(16)6-4-5-8(15)12(17)13(6)18-9/h1-5,14-15,17H |
| Smiles | C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)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 Calophyllum Inophyllum (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9842731 - 3. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363178