1,3,8-Trihydroxy-7-methoxyxanthone
PubChem CID: 14839957
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| Compound Synonyms | CHEMBL5282121, 1,3,8-Trihydroxy-7-methoxyxanthone, BDBM50611834 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Methyl xanthones, Plant xanthones |
| Deep Smiles | COcccccc6O))c=O)cco6)cccc6O)))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6,8-trihydroxy-2-methoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNMVOPXKKWCJHT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.378 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.234 |
| Synonyms | 1,3,8-trihydroxy-7-methoxy-xanthone, 1,3,8-trihydroxy-7-methoxyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 1,3,8-Trihydroxy-7-methoxyxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 274.22 |
| 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 | -3.8570136 |
| Inchi | InChI=1S/C14H10O6/c1-19-9-3-2-8-12(13(9)17)14(18)11-7(16)4-6(15)5-10(11)20-8/h2-5,15-17H,1H3 |
| Smiles | COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Canscora Alata (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Stillingia Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Reference:ISBN:9788185042084