1-Hydroxy-7-methoxyxanthone
PubChem CID: 12214329
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| Compound Synonyms | 1-Hydroxy-7-methoxyxanthone, CHEMBL3093490, SCHEMBL20356594, 1-hydroxy-7-methoxyxanthen-9-one, 5042-05-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccccc6)c=O)cco6)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 | 330.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-hydroxy-7-methoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O4 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYEBGEJSHOBJIB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0714285714285714 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-hydroxy-7-methoxy-xanthone, 1-hydroxy-7-methoxyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 1-Hydroxy-7-methoxyxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 242.23 |
| 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 | -4.163481555555555 |
| Inchi | InChI=1S/C14H10O4/c1-17-8-5-6-11-9(7-8)14(16)13-10(15)3-2-4-12(13)18-11/h2-7,15H,1H3 |
| Smiles | COC1=CC2=C(C=C1)OC3=CC=CC(=C3C2=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 Hypericum Mysorense (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Iphigenia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9788172363178