Fagomine
PubChem CID: 72259
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| Compound Synonyms | Fagomine, 53185-12-9, D-Fagomine, (2r,3r,4r)-2-(hydroxymethyl)piperidine-3,4-diol, 3,4-Piperidinediol, 2-(hydroxymethyl)-, (2R,3R,4R)-, UNII-1M10C1P4SM, 1,2,5-Trideoxy-1,5-imino-D-arabino-hexitol, 1M10C1P4SM, FAGOMINE, (D)-, FAGOMINE, (+)-, CHEBI:4969, CHEMBL108084, DTXSID10201243, D-arabino-Hexitol, 1,2,5-trideoxy-1,5-imino-, 2-(Hydroxymethyl)-(2R,3R,4R)-3,4-Piperidinediol, FAG, (D)-fagomine, SureCN142574, SCHEMBL142574, DTXCID10123734, YZNNBIPIQWYLDM-HSUXUTPPSA-N, BDBM50240725, AKOS006345435, CS-0365, MF03611, AC-26456, HY-13005, MS-22836, 1,5-imino-1,2,5-trideoxy-D-arabino-hexitol, F83787, (2r,3r,4r)-2-hydroxymethylpiperidine-3,4-diol, (2R,3R,4R)-2-(Hydroxymethyl)-3,4-piperidinediol, (2R,3R,4R)-2-Hydroxymethyl-piperidine-3,4-diol, BRD-K61536264-001-01-3, Q27106598, D-Fagomine, (2R,3R,4R)-2-(Hydroxymethyl)-3,4-piperidinediol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.7 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminosugars |
| Deep Smiles | OC[C@H]NCC[C@H][C@@H]6O))O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Piperidines |
| Scaffold Graph Node Level | C1CCNCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 109.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q6P7A9, Q8BVW0, Q9MYM4, Q14697, P04066, D3ZUM4, Q58D55, P23739, P10253, P04062, P35574, Q2KIM0, Q2KHZ8, Q02401, O88693, Q9HCG7, n.a., P0DTD1 |
| Iupac Name | (2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol |
| Prediction Hob | 1.0 |
| Class | Piperidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT1057, NPT503 |
| Xlogp | -1.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H13NO3 |
| Scaffold Graph Node Bond Level | C1CCNCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZNNBIPIQWYLDM-HSUXUTPPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | 0.038 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | -2.024 |
| Synonyms | D-Fagomine, Fagomine, 1,2,5-Trideoxy-1,5-imino-D-arabino-hexitol, (2R,3R,4R)-2-(Hydroxymethyl)-3,4-piperidinediol, fagomine |
| Esol Class | Highly soluble |
| Functional Groups | CNC, CO |
| Compound Name | Fagomine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 147.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 147.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 147.17 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | 0.17037160000000023 |
| Inchi | InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1 |
| Smiles | C1CN[C@@H]([C@H]([C@@H]1O)O)CO |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Piperidines |
| 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 Castanospermum Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Commiphora Sphaerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Erythrina Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 6. Outgoing r'ship
FOUND_INto/from Helichrysum Drakensbergense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 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 Piper Divaricatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Prosopis Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Prunus Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Richteria Pyrethroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Santolina Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Satureja Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Xanthocercis Zambesiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all