Ethyl 2-[3-[2-(ethoxymethyl)-3,4,5,6-tetrahydroxyphenyl]propanoyl]-5-hydroxy-3-methylbenzoate
PubChem CID: 163114683
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Deep Smiles | CCOCccCCC=O)ccC)cccc6C=O)OCC))))))O))))))))cO)ccc6O))O))O |
| Heavy Atom Count | 31.0 |
| 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 | 598.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2-[3-[2-(ethoxymethyl)-3,4,5,6-tetrahydroxyphenyl]propanoyl]-5-hydroxy-3-methylbenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O9 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)c1ccccc1 |
| Inchi Key | VYWOLBGGRZSANX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | nimbochalcin |
| Esol Class | Soluble |
| Functional Groups | COC, cC(=O)OC, cC(C)=O, cO |
| Compound Name | Ethyl 2-[3-[2-(ethoxymethyl)-3,4,5,6-tetrahydroxyphenyl]propanoyl]-5-hydroxy-3-methylbenzoate |
| Exact Mass | 434.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 434.4 |
| Gi Absorption | False |
| 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/C22H26O9/c1-4-30-10-15-13(18(25)20(27)21(28)19(15)26)6-7-16(24)17-11(3)8-12(23)9-14(17)22(29)31-5-2/h8-9,23,25-28H,4-7,10H2,1-3H3 |
| Smiles | CCOCC1=C(C(=C(C(=C1O)O)O)O)CCC(=O)C2=C(C=C(C=C2C)O)C(=O)OCC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788171360536; ISBN:9788172360818