(2S)-4-[(E)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
PubChem CID: 135922760
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| Compound Synonyms | Portulacaxanthin II, C08565, AC1NQY70, (2S)-4-[(E)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCCC2CCCCC2)CC1 |
| Np Classifier Class | Betalain alkaloids, Phenylethylamines |
| Deep Smiles | Occcccc6))C[C@@H]C=O)O))/N=C/C=C/C[C@H]NC=C/6)C=O)O))))C=O)O |
| Heavy Atom Count | 27.0 |
| 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 | 675.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,4Z)-4-[2-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18N2O7 |
| Scaffold Graph Node Bond Level | C1=CC(=CC=NCCc2ccccc2)CCN1 |
| Inchi Key | MBFJCQLVRQZZOV-DCAVKYHDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | portulacaxanthin 2 |
| Esol Class | Soluble |
| Functional Groups | C/N=C/C=C1C=C(C(=O)O)NCC1, CC(=O)O, cO |
| Compound Name | (2S)-4-[(E)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
| Exact Mass | 374.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 374.3 |
| 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/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5+,19-6?/t13-,15-/m0/s1 |
| Smiles | C\1[C@H](NC(=C/C1=C\C=N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)C(=O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Grandiflora (Plant) Rel Props:Reference:ISBN:9788172362461