Glabrachromene I
PubChem CID: 15719487
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| Compound Synonyms | Glabrachromene I, CHEMBL4862947, SCHEMBL16244791, SCHEMBL16244793, LMPK12120303, (E)-3-(1,3-benzodioxol-5-yl)-1-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one, 40958-05-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCC2CCCC2C1)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccOCC)C)C=Cc6cc%10C=O)/C=C/cccccc6)OCO5))))))))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCC2OCOC2C1)C1CCC2OCCCC2C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(1,3-benzodioxol-5-yl)-1-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H20O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)C=CCO2 |
| Inchi Key | RJYLDTKZVYKSBL-GQCTYLIASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | galbrachromene, glabrachromene |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, c1cOCO1, cC=CC, cO, cOC |
| Compound Name | Glabrachromene I |
| Exact Mass | 380.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H20O6/c1-22(2)9-8-14-17(28-22)11-19(25-3)20(21(14)24)15(23)6-4-13-5-7-16-18(10-13)27-12-26-16/h4-11,24H,12H2,1-3H3/b6-4+ |
| Smiles | CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC4=C(C=C3)OCO4)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
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