Miraxanthin-II
PubChem CID: 135438592
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| Compound Synonyms | Miraxanthin-II, 5375-63-3, C08555, CHEBI:6946, Q27107370 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)CCC=O)O))/N=C/C=CCCNC=C6)C=O)O))))C=O)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1CCNCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-4-[2-(1,2-dicarboxyethylimino)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14N2O8 |
| Scaffold Graph Node Bond Level | C=C1C=CNCC1 |
| Inchi Key | YHGOPYILBIAFGW-QUVVFZRVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | miraxanthins ii |
| Esol Class | Very soluble |
| Functional Groups | C/N=C/C=C1/C=C(C(=O)O)NCC1, CC(=O)O |
| Compound Name | Miraxanthin-II |
| Exact Mass | 326.075 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.075 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 326.26 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H14N2O8/c16-10(17)5-7(11(18)19)14-2-1-6-3-8(12(20)21)15-9(4-6)13(22)23/h1-3,7,9,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,14-2? |
| Smiles | C\1C(NC(=C/C1=C/C=NC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Mirabilis Jalapa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9789327275590