Flemingin E
PubChem CID: 42607550
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Flemingin E, LMPK12120138 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | Occcccc6))/C=C/C=O)cccO)ccc6O))C=CCO6)C)C/C=C/CO)C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC2OCCCC2C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[5,8-dihydroxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methylchromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 |
| Inchi Key | SGHBNSQYQUYLSA-FFKWBEBTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | flemingin e |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CO, c/C=C/C(c)=O, cC=CC, cO, cOC |
| Compound Name | Flemingin E |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H26O6/c1-24(2,30)12-4-13-25(3)14-11-18-22(29)19(15-21(28)23(18)31-25)20(27)10-7-16-5-8-17(26)9-6-16/h4-12,14-15,26,28-30H,13H2,1-3H3/b10-7+,12-4+ |
| Smiles | CC1(C=CC2=C(C(=CC(=C2O1)O)C(=O)/C=C/C3=CC=C(C=C3)O)O)C/C=C/C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9788172360481