2-(3-Hydroxy-3-methylbutyl)-1,3,5,6-tetrahydroxyxanthone
PubChem CID: 14804158
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| Compound Synonyms | 2-(3-hydroxy-3-methylbutyl)-1,3,5,6-tetrahydroxyxanthone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OcccoccO)cO)ccc6c=O)c%10cc%14CCCO)C)C)))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5,6-tetrahydroxy-2-(3-hydroxy-3-methylbutyl)xanthen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O7 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | FRRCENZMRVFPRJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-(3-hydroxy-3-methylbutyl)-1,3,5,6-tetrahydroxyxanthone |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, coc |
| Compound Name | 2-(3-Hydroxy-3-methylbutyl)-1,3,5,6-tetrahydroxyxanthone |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| 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/C18H18O7/c1-18(2,24)6-5-8-11(20)7-12-13(14(8)21)15(22)9-3-4-10(19)16(23)17(9)25-12/h3-4,7,19-21,23-24H,5-6H2,1-2H3 |
| Smiles | CC(C)(CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC(=C3O)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 Inophyllum (Plant) Rel Props:Reference:ISBN:9788185042145