Calystegine B2
PubChem CID: 124434
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| Compound Synonyms | Calystegine B2, 127414-85-1, Calystegine B(2), (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol, (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL, 1,2,3,4-Tetrahydroxy-nor-tropane, 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, (1R,2S,3R,4S,5R)-, 8-Aza-bicyclo[3.2.1]octane-1,2,3,4-tetraol, Nortropanoline, CGB, Calystegine B(3), Calystegine B(4), 2cbv, CID124434, 2-Epicalystegine B3, (+)-Calystegin B2, (+)-calystegine B2, 8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol, Calystegine B2, (+)-, 7LZN33KW88, CHEMBL526330, SCHEMBL2435745, BDBM36389, (2-endo,3-exo,4-endo)-8-Azabicyclo(3.2.1)octane-1,2,3,4-tetrol, DB04658, FS-6670, MC03733, NS00070780, 8-Aza-bicyclo[3.2.1]octane-1,2,3,4-tetraol, 14, Q27095407, (1R,2S,3R,4S,5R)-8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol, 127E4C51-F774-4783-BF04-584E35802638, 8-Azabicyclo(3.2.1)octane-1,2,3,4-tetrol, (2-endo,3-exo,4-endo)-, (1R,2S,3R,4S,5R)-8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, Nortropanoline, 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, [1R-(2-endo,3-exo,4-endo)]- |
|---|---|
| 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 | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | O[C@H][C@H]CC[C@]N5)[C@H][C@@H]7O))O))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q9Y865, P04062 |
| Iupac Name | (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT61 |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13NO4 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXFBVZOJVHCEDO-IBISWUOJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.556 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.511 |
| Synonyms | calystegine b2 |
| Esol Class | Highly soluble |
| Functional Groups | CO, C[C@](C)(O)NC |
| Compound Name | Calystegine B2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 175.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 175.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 175.18 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.6047592000000002 |
| Inchi | InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1 |
| Smiles | C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all