Niazirinin
PubChem CID: 10426197
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| Compound Synonyms | niazirinin, [(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate, ((2S,3R,4S,5R,6S)-6-(4-(cyanomethyl)phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl) acetate, CHEMBL507561, CHEBI:168901 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CCcccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))OC=O)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO6 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QSGQMXJNFWYWMM-QOYUQHOESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.816 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 0.955 |
| Synonyms | 4-[(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzyl]nitrile, 4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]nitrile, Niazirinine, Niazirinin, niazirinin |
| Esol Class | Soluble |
| Functional Groups | CC#N, CC(=O)OC, CO, cO[C@@H](C)OC |
| Compound Name | Niazirinin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 321.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 321.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.0039832782608697 |
| Inchi | InChI=1S/C16H19NO6/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-8-17/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15-,16-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC#N)O)O)OC(=O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenolic glycosides |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Moringa Pterygosperma (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9789327275590