Rubone
PubChem CID: 5951499
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Rubone, 73694-15-2, (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one, 2'-HYDROXY-2,4,4',5,6'-PENTAMETHOXYCHALCONE, DTXSID40421457, 2-Propen-1-one,1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-, (2E)-, MFCD00274772, SCHEMBL4446404, CHEMBL4799808, DTXCID50372300, CHEBI:166604, VHCQVGQULWFQTM-VOTSOKGWSA-N, LMPK12120286, AKOS027379885, HY-119833, CS-0078090, 2'-Hydroxy-2,4,4',5,6'-pentamethylchalcone, AC-542/21143022 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO)ccc6)OC)))C=O)/C=C/cccOC))ccc6OC))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O7 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | VHCQVGQULWFQTM-VOTSOKGWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | rubone, rubone (2'-hydroxy-4',6',2,4,5-pentamethoxychalcone) |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | Rubone |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| 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/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3/b7-6+ |
| Smiles | COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC(=C(C=C2OC)OC)OC)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 Derris Robusta (Plant) Rel Props:Reference:ISBN:9788172360481