Isosaxalin
PubChem CID: 511359
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| Compound Synonyms | Isosaxalin, 55481-86-2, 9-(3-chloro-2-hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one, SAXAKIN, CHEMBL5287559, (+)-9-(3-Chloro-2-hydroxy-3-methylbutoxy)-7H-furo[3,2-g][1]benzopyran-7-one, 8-(3-Chloro-2-hydroxy-3-methylbutoxy)psoralen, 8-(3-Chloro-2-hydroxy-3-methylbutyloxy)psoralen, FCA48186, AKOS040761910, DA-54458, 9-(3-chloro-2-hydroxy-3-methyl-butoxy)furo[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-(3-chloro-2-hydroxy-3-methylbutoxy)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cOCCCCl)C)C))O))))ccc6)cco5 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(3-chloro-2-hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H15ClO5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Inchi Key | VNNTVHKCIBWHDR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isosaxalin |
| Esol Class | Soluble |
| Functional Groups | CCl, CO, c=O, cOC, coc |
| Compound Name | Isosaxalin |
| Exact Mass | 322.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.061 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 322.74 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H15ClO5/c1-16(2,17)11(18)8-21-15-13-10(5-6-20-13)7-9-3-4-12(19)22-14(9)15/h3-7,11,18H,8H2,1-2H3 |
| Smiles | CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)Cl |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9788185042145