Squamosamide
PubChem CID: 5321487
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| Compound Synonyms | Squamosamide, 142750-35-4, CHEMBL4129283, DTXSID401107073, Benzeneacetamide, 4-hydroxy-alpha-((4-hydroxy-3-methoxyphenyl)methylene)-N-(2-(4-hydroxyphenyl)ethyl)-3,5-dimethoxy-, (E)-, (I+/-E)-4-Hydroxy-I+/--[(4-hydroxy-3-methoxyphenyl)methylene]-N-[2-(4-hydroxyphenyl)ethyl]-3,5-dimethoxybenzeneacetamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)C(CC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Cinnamic acid amides |
| Deep Smiles | COcccccc6O))OC))))/C=Ccccccc6)OC)))O))))))/C=O)NCCcccccc6))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | OC(NCCC1CCCCC1)C(CC1CCCCC1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H27NO7 |
| Scaffold Graph Node Bond Level | O=C(NCCc1ccccc1)C(=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEUGFVRUMOLGFJ-UDWIEESQSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1923076923076923 |
| Logs | -3.932 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.883 |
| Synonyms | squamosamide |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C(c)C(=O)NC, cO, cOC |
| Compound Name | Squamosamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.179 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 465.5 |
| 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 |
| Esol | -5.314777105882353 |
| Inchi | InChI=1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12+ |
| Smiles | COC1=CC(=CC(=C1O)OC)/C(=C\C2=CC(=C(C=C2)O)OC)/C(=O)NCCC3=CC=C(C=C3)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all