3,5,6-Trihydroxy-1-methoxy-9h-xanthen-9-one
PubChem CID: 11277329
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| Compound Synonyms | 3,5,6-trihydroxy-1-methoxy-9h-xanthen-9-one |
|---|---|
| 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)ccc6c=O)cco6)cO)ccc6))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 | 3,5,6-trihydroxy-1-methoxyxanthen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | RPWWZFGIMKOBGX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-methoxy-3,5,6-trihydroxyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 3,5,6-Trihydroxy-1-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/c1-19-9-4-6(15)5-10-11(9)12(17)7-2-3-8(16)13(18)14(7)20-10/h2-5,15-16,18H,1H3 |
| Smiles | COC1=CC(=CC2=C1C(=O)C3=C(O2)C(=C(C=C3)O)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 Apetalum (Plant) Rel Props:Reference:ISBN:9770972795006