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Castanospermine

PubChem CID: 54445

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Compound Synonyms castanospermine, 79831-76-8, Castinospermine, 1,6,7,8-Tetrahydroxyoctahydroindolizine, (1S,6S,7R,8R,8aR)-1,6,7,8-Tetrahydroxyindolizidine, 6,7-Diepicastanospermine, 6-Epicastanospermine, MFCD00017555, (1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol, (1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol, NSC 625381, CHEBI:27860, Q0I3184XM7, NSC-625381, CASTANOSPERMINE [MI], (1S,6S,7R,8R,8aR)-Octahydro-1,6,7,8-indolizinetetrol, DTXSID601026043, 79831-76-8 (free base), (1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetraol, (1S-(1alpha,6beta,7alpha,8beta,8alphabeta))-octahydro-1,6,7,8-indolizinetetrol, 1,6,7,8-Indolizinetetrol, octahydro-, (1S-(1alpha,6beta,7alpha,8beta,8abeta))-, CTS, 1-epicastanospermine, (+)-Castanospermine, SR-01000597675, UNII-Q0I3184XM7, Indolizine der., NSC625381, 2cbu, Octahydro-indolizine-1,6,7,8-tetraol, CID54445, CAST, MolMap_000013, UPCMLD-DP122, SCHEMBL61040, BSPBio_001552, KBioGR_000272, KBioSS_000272, MLS000028641, CHEMBL311226, UPCMLD-DP122:001, UPCMLD-DP122:002, UPCMLD-DP122:003, BCBcMAP01_000133, BDBM36388, KBio2_000272, KBio2_002840, KBio2_005408, KBio3_000543, KBio3_000544, Bio1_000396, Bio1_000885, Bio1_001374, Bio2_000272, Bio2_000752, DTXCID101510299, GLXC-03822, HMS1361N14, HMS1791N14, HMS1989N14, HMS2232G11, HMS3266B08, HMS3402N14, HMS3414H05, HMS3678H05, HY-N2022, AKOS024458634, CCG-208170, CS-5633, DB01816, MC08277, IDI1_034022, SMP1_000059, NCGC00024773-02, NCGC00024773-04, SMR000059227, NS00069171, Octahydro-indolizine-1,6,7,8-tetraol, 13, C02256, EN300-7407999, Q753104, SR-01000597675-1, SR-01000597675-4, BRD-K20897876-001-10-0, CASTANOSPERMINE FROM CASTANOSPERMUM AUSTRALE SEEDS, 81041B9A-D148-44DC-A86D-C78D6ABF9633, (1S,6S,7R,8R,8aR)-1,6,7,8-Tetrahydroxyindolizidine, 98%, 1,6,7,8-Indolizinetetrol, octahydro-,?(1S,6S,7R,8R,8aR)-, Castanospermine, >=94% (GC), BioUltra, from Castanospermum australe seeds, 616-743-4
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 84.2
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC2CCCC2C1
Np Classifier Class Indolizidine alkaloids
Deep Smiles O[C@@H][C@@H]O)CN[C@@H][C@H]6O))[C@@H]O)CC5
Heavy Atom Count 13.0
Classyfire Class Indolizidines
Scaffold Graph Node Level C1CCN2CCCC2C1
Isotope Atom Count 0.0
Molecular Complexity 201.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P10253, P04062, P83916, Q9UBT6, O75496, O42275, P81908, Q9HCG7, Q13148, Q03431, n.a., Q96IV0, P0DTD1
Iupac Name (1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT60, NPT513
Xlogp -2.2
Gsk 4 400 Rule True
Molecular Formula C8H15NO4
Scaffold Graph Node Bond Level C1CCN2CCCC2C1
Prediction Swissadme 0.0
Inchi Key JDVVGAQPNNXQDW-TVNFTVLESA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -0.069
Rotatable Bond Count 0.0
Logd -1.224
Synonyms castanospermine
Esol Class Highly soluble
Functional Groups CN(C)C, CO
Compound Name Castanospermine
Prediction Hob Swissadme 0.0
Exact Mass 189.1
Formal Charge 0.0
Monoisotopic Mass 189.1
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 189.21
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 0.3980918000000002
Inchi InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1
Smiles C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Lysine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Aglaonema Treubii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cassine Glauca (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Castanospermum Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Commiphora Sphaerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Erythrina Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Helichrysum Drakensbergense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Paramignya Monophylla (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Piper Divaricatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Prosopis Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Prunus Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Richteria Pyrethroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Santolina Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Satureja Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Xanthocercis Zambesiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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