1,5,6-Trihydroxy-3-methoxy-9H-xanthen-9-one
PubChem CID: 86219227
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| Compound Synonyms | 1,5,6-trihydroxy-3-methoxyxanthone, 50868-52-5, 1,5,6-Trihydroxy-3-methoxy-9H-xanthen-9-one, 1,5,6-trihydroxy-3-methoxyxanthen-9-one, HY-N8424, AKOS040760869, DA-49031, CS-0144139 |
|---|---|
| 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 | Plant xanthones |
| Deep Smiles | COcccO)ccc6)occc6=O))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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,6-trihydroxy-3-methoxyxanthen-9-one |
| 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 |
| Inchi Key | JHOYIGDPCIBYKV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,5,6-trihydroxy-3-methoxyxanthone, 1,5,6-trihydroxy-3-methoxyxanthone (iii) |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 1,5,6-Trihydroxy-3-methoxy-9H-xanthen-9-one |
| 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 |
| Inchi | InChI=1S/C14H10O6/c1-19-6-4-9(16)11-10(5-6)20-14-7(12(11)17)2-3-8(15)13(14)18/h2-5,15-16,18H,1H3 |
| Smiles | COC1=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 Canscora Alata (Plant) Rel Props:Reference:ISBN:9788185042084