Dhurrin
PubChem CID: 161355
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| Compound Synonyms | Dhurrin, 499-20-7, UNII-P5999IY65C, P5999IY65C, (S)-4-Hydroxymandelonitrile beta-D-glucoside, DHURRIN [MI], (S)-(beta-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile, EINECS 207-878-6, (2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile, CHEBI:27826, DTXSID90198142, (2S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile, (S)-4-hydroxymandelonitrile-beta-D-glucoside, (S)-p-Hydroxymandelnitrile-beta-D-glucopyranoside, p-hydroxy-S-mandelonitrile-beta-D-glucopyranoside, Phyllanthoside?, beta-D-glucopyranosyloxy-(S)-p-hydroxymandelonitrile, Phyllanthin?, C14H17NO7, .BETA.-D-GLUCOPYRANOSYLOXY-L-P-HYDROXYMANDELONITRILE, (alphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile, Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-4-hydroxy-, (alphaS)-, (2S)-2-(4-hydroxyphenyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyacetonitrile, (2S)-dhurrin, SCHEMBL50174, Dhurrin, >=95% (HPLC), DTXCID20120633, 1e55, HY-N8433, 4-Hydroxymandelonitrile-?-D-glucoside, AKOS040760368, FD71615, (2R)-alpha-(beta-D-Glucopyranosyloxy)-4-hydroxybenzeneacetonitrile dihydrate, (S)-4-Hydroxymandelonitrile b-D-glucoside, (S)-alpha-Cyano-p-hydroxybenzyl glucoside, 1ST158578, (S)-4-Hydroxymandelonitrile I2-D-glucoside, CS-0144166, NS00031982, C05143, Q908811, BETA-D-GLUCOPYRANOSYLOXY-L-P-HYDROXYMANDELONITRILE, (S)-(b-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile, (AlphaS)-a-(b-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile, (AlphaS)-I+--(I2-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile, (.ALPHA.S)-.ALPHA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-4-HYDROXYBENZENEACETONITRILE, (2s)-2-(4-hydroxyphenyl)-2-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]acetonitrile |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Cyanogenic glycosides |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]cccccc6))O)))))C#N))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q9H227 |
| Iupac Name | (2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H17NO7 |
| Scaffold Graph Node Bond Level | c1ccc(COC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVLTYOJHPBMILU-YOVYLDAJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.331 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.603 |
| Synonyms | (AlphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile, (S)-(beta-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile, (S)-4-Hydroxymandelonitrile beta-D-glucoside, (AlphaS)-a-(b-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile, (AlphaS)-α-(β-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile, (S)-(b-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile, (S)-(Β-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile, (S)-4-Hydroxymandelonitrile b-D-glucoside, (S)-4-Hydroxymandelonitrile β-D-glucoside, Dhurrin, (S)-alpha-Cyano-p-hydroxybenzyl glucoside, (S)-α-Cyano-p-hydroxybenzyl glucoside, (αS)-α-(β-D-Glucopyranosyloxy)-4-hydroxybenzeneacetonitrile, dhurrin |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CO, CO[C@@H](C)OC, cO |
| Compound Name | Dhurrin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 311.29 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.128216181818182 |
| Inchi | InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cyanogenic glycosides |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Gnidia Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Selaginella Moellendorffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Solanum Incanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14035111