Khellinol
PubChem CID: 10167
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| Compound Synonyms | KHELLINOL, 478-42-2, 5-Norkhellin, 4-hydroxy-9-methoxy-7-methylfuro[3,2-g]chromen-5-one, 5H-Furo(3,2-g)(1)benzopyran-5-one, 4-hydroxy-9-methoxy-7-methyl-, 4-Hydroxy-9-methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one, 8K4BOY0913, UNII-8K4BOY0913, 4-Hydroxy-9-methoxy-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one, 7-Methyl-4-hydroxy-9-methoxy-5H-furo[3,2-g][1]benzopyran-5-one, 5H-Furo[3,2-g][1]benzopyran-5-one, 4-hydroxy-9-methoxy-7-methyl-, Oprea1_778524, SCHEMBL1343992, DTXSID00197282, GEYVZPGXYUDRSN-UHFFFAOYSA-N, STL578354, AKOS022662971, 4-Hydroxy-9-methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one #, InChI=1/C13H10O5/c1-6-5-8(14)9-10(15)7-3-4-17-11(7)13(16-2)12(9)18-6/h3-5,15H,1-2H |
|---|---|
| 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 | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | COccoccc5ccc9ocC)cc6=O)))))))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CC3OCCC3CC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-9-methoxy-7-methylfuro[3,2-g]chromen-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O5 |
| Scaffold Graph Node Bond Level | O=c1ccoc2cc3occc3cc12 |
| Inchi Key | GEYVZPGXYUDRSN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | khellinol |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Khellinol |
| Exact Mass | 246.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 246.21 |
| 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/C13H10O5/c1-6-5-8(14)9-10(15)7-3-4-17-11(7)13(16-2)12(9)18-6/h3-5,15H,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(O1)C(=C3C(=C2O)C=CO3)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Reference:ISBN:9788185042145