6-Epi-Castanospermine
PubChem CID: 184806
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| Compound Synonyms | 6-epi-Castanospermine, 107244-34-8, 6-Epicastanospermine, (1S,6R,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol, 1,6,7,8-Indolizinetetrol, octahydro-, (1S,6R,7R,8R,8aR)-, CHEMBL464490, DTXSID30147977, (+)-6-Epicastanospermine, 1,6,7,8-Indolizinetetrol, octahydro-, (1S-(1alpha,6alpha,7alpha,8beta,8abeta))-, Octahydro-indolizine-1,6,7,8-tetraol, CHEMBL67964, SCHEMBL2434193, DTXCID3070468, (1S,6R,7R,8R,8aR)-Octahydroindolizine-1,6,7,8-tetraol, JDVVGAQPNNXQDW-SLBCVNJHSA-N, BDBM50016704, ME09488, CD4E295D-62EC-4114-B18C-8676EE42D888 |
|---|---|
| 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 | P21139 |
| Iupac Name | (1S,6R,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 |
| Xlogp | -2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO4 |
| Scaffold Graph Node Bond Level | C1CCN2CCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDVVGAQPNNXQDW-SLBCVNJHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.205 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.585 |
| Synonyms | 6-epi-castanospermine |
| Esol Class | Highly soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | 6-Epi-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_INto/from Castanospermum Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Commiphora Sphaerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erythrina Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helichrysum Drakensbergense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Piper Divaricatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Prosopis Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Prunus Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Richteria Pyrethroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Santolina Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Satureja Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all