Alkannin acetate
PubChem CID: 56842722
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| Compound Synonyms | alkannin acetate, D85022, 1,4-Naphthoquinone, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, 2-acetate, 5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone 2-acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | [O-]C=O)CCCC=O)ccC6=O))cO)ccc6O)))))))))CCC=CC)C))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)-1,4-dioxo-3H-naphthalen-2-yl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19O7- |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)c2ccccc21 |
| Inchi Key | DXDKUSNRUQYNHG-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | alkannin acetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)[O-], CC=C(C)C, CO, cC(C)=O, cO |
| Compound Name | Alkannin acetate |
| Exact Mass | 347.113 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 347.113 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 347.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H20O7/c1-9(2)3-6-13(22)18(8-14(23)24)7-12(21)15-10(19)4-5-11(20)16(15)17(18)25/h3-5,13,19-20,22H,6-8H2,1-2H3,(H,23,24)/p-1 |
| Smiles | CC(=CCC(C1(CC(=O)C2=C(C=CC(=C2C1=O)O)O)CC(=O)[O-])O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Naphthalenes |
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