Euchrenone b6
PubChem CID: 14704590
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| Compound Synonyms | Euchrenone b6, 5-hydroxy-10-(3-hydroxy-3-methylbutyl)-7-(4-hydroxyphenyl)-2,2-dimethylpyrano(3,2-g)chromen-6-one, 5-hydroxy-10-(3-hydroxy-3-methylbutyl)-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one, LMPK12050215, 130170-02-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcccc6))ccoccc6=O))cO)ccc6CCCO)C)C)))))OCC=C6))C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-10-(3-hydroxy-3-methylbutyl)-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 |
| Inchi Key | JIXABEPUKFUVOD-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | euchrenone b6 |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Euchrenone b6 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| 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/C25H26O6/c1-24(2,29)11-9-17-22-16(10-12-25(3,4)31-22)20(27)19-21(28)18(13-30-23(17)19)14-5-7-15(26)8-6-14/h5-8,10,12-13,26-27,29H,9,11H2,1-4H3 |
| Smiles | CC1(C=CC2=C(C3=C(C(=C2O1)CCC(C)(C)O)OC=C(C3=O)C4=CC=C(C=C4)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Euchresta Horsfieldii (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145