Pedicinin
PubChem CID: 5385399
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| Compound Synonyms | Pedicinin, 2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione, 2,5-dihydroxy-3-methoxy-6-((E)-3-phenylprop-2-enoyl)cyclohexa-2,5-diene-1,4-dione, NSC404566, 5064-02-8, SCHEMBL6866859, SCHEMBL6866864, LMPK12120419, NSC-404566 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C(C(C)CCC2CCCCC2)C1 |
| Np Classifier Class | Chalcones, Simple cyclic polyketides |
| Deep Smiles | COC=CO)C=O)C=CC6=O))O))C=O)/C=C/cccccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(O)C(C(O)CCC2CCCCC2)C1 |
| Classyfire Subclass | Quinone and hydroquinone lipids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C(C(=O)C=Cc2ccccc2)=C1 |
| Inchi Key | HYSJQRYYQGEYMY-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pedicinin |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)C1=C(O)C(=O)C(OC)=C(O)C1=O |
| Compound Name | Pedicinin |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| 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/C16H12O6/c1-22-16-14(20)12(18)11(13(19)15(16)21)10(17)8-7-9-5-3-2-4-6-9/h2-8,18,21H,1H3/b8-7+ |
| Smiles | COC1=C(C(=O)C(=C(C1=O)O)C(=O)/C=C/C2=CC=CC=C2)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Didymocarpus Aurantiacus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Didymocarpus Oblongus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Didymocarpus Pedicellatus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788172361266; ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Gentiana Pedicellata (Plant) Rel Props:Reference: