Miraxanthin-I
PubChem CID: 135438591
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| Compound Synonyms | Miraxanthin-I, 5296-79-7, C08554, CHEBI:6945, Q27107369 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 173.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | CS=O)CCCC=O)O))/N=C/C=CCCNC=C6)C=O)O))))C=O)O |
| Heavy Atom Count | 24.0 |
| 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 | 639.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-4-[2-(1-carboxy-3-methylsulfinylpropyl)iminoethylidene]-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 | C14H18N2O7S |
| Scaffold Graph Node Bond Level | C=C1C=CNCC1 |
| Inchi Key | KRWNKOCPQBHMPM-ZRHPNQROSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | miraxanthins i |
| Esol Class | Very soluble |
| Functional Groups | C/N=C/C=C1/C=C(C(=O)O)NCC1, CC(=O)O, CS(C)=O |
| Compound Name | Miraxanthin-I |
| Exact Mass | 358.083 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.083 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 358.37 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2-,15-4? |
| Smiles | CS(=O)CCC(C(=O)O)N=C/C=C/1\CC(NC(=C1)C(=O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Mirabilis Jalapa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9789327275590