Miraxanthin-III
PubChem CID: 135438593
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| Compound Synonyms | Miraxanthin-III, 5589-85-5, Tyramine-betaxanthine, C08556, CHEBI:6947, Q27107371 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCCC2CCCCC2)CC1 |
| Np Classifier Class | Betalain alkaloids, Phenylethylamines |
| Deep Smiles | Occcccc6))CC/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 | C1CCC(CCNCCC2CCNCC2)CC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-4-[2-[2-(4-hydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18N2O5 |
| Scaffold Graph Node Bond Level | C1=CC(=CC=NCCc2ccccc2)CCN1 |
| Inchi Key | LWXJBFFPVPUUSL-KWVIEREISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | miraxanthins iii |
| Esol Class | Soluble |
| Functional Groups | C/N=C/C=C1/C=C(C(=O)O)NCC1, CC(=O)O, cO |
| Compound Name | Miraxanthin-III |
| Exact Mass | 330.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.122 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8? |
| Smiles | C\1C(NC(=C/C1=C/C=NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Mirabilis Jalapa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9789327275590