Tephrone
PubChem CID: 6917586
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| Compound Synonyms | Tephrone, CMLDBU00000341, CHEMBL407578, SCHEMBL2286422, SCHEMBL2286430, JRG-9-7, LMPK12120324, CCG-102265, (E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one, SR-05000001252, SR-05000001252-1 |
|---|---|
| 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)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO)ccc6)OC)))C=O)/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCC2OCOC2C1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1 |
| Inchi Key | HAIRUBAWLBUWML-HWKANZROSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | tephrone |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, c1cOCO1, cO, cOC |
| Compound Name | Tephrone |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| 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/C18H16O6/c1-21-12-8-14(20)18(17(9-12)22-2)13(19)5-3-11-4-6-15-16(7-11)24-10-23-15/h3-9,20H,10H2,1-2H3/b5-3+ |
| Smiles | COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC3=C(C=C2)OCO3)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Candida (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9788171360536