1-Deoxynojirimycin
PubChem CID: 29435
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| Compound Synonyms | 1-DEOXYNOJIRIMYCIN, 19130-96-2, DUVOGLUSTAT, deoxynojirimycin, Moranoline, (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol, Moranolin, D-1-deoxynojirimycin, 1,5-Deoxy-1,5-imino-D-mannitol, 1 Deoxynojirimycin, 1,5-Dideoxy-1,5-imino-D-glucitol, (2R,3R,4R,5S)-2-Hydroxymethyl-piperidine-3,4,5-triol, Nojirimycin, 1-deoxy-, BAY-h-5595, (+)-1-DEOXYNOJIRIMYCIN, Duvoglustat [USAN:INN], 5-Amino-1,5-dideoxy-D-glucopyranose, 1,5-dideoxy-1,5-imino-, C6H13NO4, FZ56898FLE, BAY-h 5595, CHEBI:44369, DUVOGLUSTAT [INN], MFCD00063474, DUVOGLUSTAT [USAN], 1-deoxynojirimycin (DNJ), 3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R,3R,4R,5S)-, CHEMBL307429, 1-DEOXYNOJIRIMYCIN [MI], DNJ, DTXSID70172647, EC 606-239-2, 1-Deoxy-Nojirimycin, S-GI, GLUCOPYRANOSE, 5-AMINO-1,5-DIDEOXY-, D-, 1oim, DNM, 1-Deoxynojirimycin (hydrochloride), Duvoglustat (hydrochloride), duvoglustatum, UNII-FZ56898FLE, NOJ, (2R,3R,4R,5S)-2-(Hydroxymethyl)-3,4,5-piperidinetriol, Duvoglustat (USAN/INN), SCHEMBL2969, 3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,5beta))-, BSPBio_000993, 1-Deoxynojirimycin (Standard), GTPL4642, DTXCID4095138, BDBM18351, 2j77, Bio1_000415, Bio1_000904, Bio1_001393, HMS1792A15, HMS1990A15, HMS3267J09, HMS3403A15, HB4599, HY-14860R, s3839, 1,5-didesoxy-1,5-imino-D-glucitol, 1, 5-dideoxy-1,5-imino-D-glucitol, AKOS006275143, 1-Deoxynojirimycin, analytical standard, AC-1386, CCG-266301, CS-5594, DB03206, MD05255, SMP2_000333, NCGC00025085-02, NCGC00025085-03, BS-15755, HY-14860, D5612, NS00009621, D09605, EN300-7411893, SR-01000597392, SR-01000597392-1, Q15274561, (2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-triol, 10, 1,5-Dideoxy-1,5-imino-D-glucitol, Moranoline, 1,5-Dideoxy-1,5-imino-D-sorbitol, DNJ, 2R- (hydroxymethyl)- 3R, 4R, 5S- piperidinetriol, 3,4,5-PIPERIDINETRIOL, 2-(HYDROXYMETHYL)-, (2R-(2.ALPHA.,3.BETA.,4.ALPHA.,5.BETA.))-, 606-239-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminosugars |
| Deep Smiles | OC[C@H]NC[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Piperidines |
| Scaffold Graph Node Level | C1CCNCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q6P4F1, P10253, P04062, Q9MYM4, P06280, O43451, P23739, O70282, Q02401, P28494, P21139, Q6P762, Q43014, Q6P7A9, Q8BVW0, D3ZUM4, Q58D55, P10482, Q14697, P04066, Q9H227, O00754, O00462, P16278, Q9SEH8, Q9Y2E5, Q4FZV0, Q9UUZ4, Q9LGC6, Q2KIM0, O43280, P06720, Q58DH9, P27034, P94451, n.a., Q13133, P55055, P53051, P07265, I3LIR5, P14410, P35574, Q9HCG7, Q16739, P09848, P35573, Q2KHZ8, Q42656, P27695, C0HJB3, P70699, Q2M2H8, P0DTD1 |
| Iupac Name | (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT60, NPT61, NPT501, NPT497, NPT1057, NPT503, NPT498, NPT5849, NPT513, NPT511, NPT512, NPT514 |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H13NO4 |
| Scaffold Graph Node Bond Level | C1CCNCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXBIFEVIBLOUGU-JGWLITMVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.086 |
| Rotatable Bond Count | 1.0 |
| Logd | -2.144 |
| Synonyms | 1-deoxymannojirimycin, 1-deoxynojirimycin |
| Esol Class | Highly soluble |
| Functional Groups | CNC, CO |
| Compound Name | 1-Deoxynojirimycin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 163.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 163.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 163.17 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.3483274 |
| Inchi | InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 |
| Smiles | C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aminosugars and aminoglycosides |
- 1. Outgoing r'ship
FOUND_INto/from Aglaonema Treubii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Amomum Villosum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Castanospermum Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cinnamosma Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Commelina Communis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10418330 - 7. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Taxillus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Xanthocercis Zambesiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all