7-Deoxycastanospermine
PubChem CID: 125391
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| Compound Synonyms | 7-Deoxycastanospermine, 129724-72-7, 7-Deoxy-6-epi-castanospermine, (1S,6S,8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,8-triol, DTXSID10156229, (1S-(1alpha,6alpha,8beta,8abeta))-Octahydro-1,6,8-indolizinetriol, 1,6,8-Indolizinetriol, octahydro-, (1S-(1alpha,6alpha,8beta,8abeta))-, CHEMBL500898, DTXCID2078720, (1S,6S,8S,8aR)-1,6,8-trihydroxyindolizidine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | O[C@H]C[C@H]O)[C@@H]NC6)CC[C@@H]5O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | C1CCN2CCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P23739 |
| Iupac Name | (1S,6S,8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,8-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO3 |
| Scaffold Graph Node Bond Level | C1CCN2CCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTNHKDHQKRJTIU-DKXJUACHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | 0.33 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.321 |
| Synonyms | 7-deoxy-6-epi-castanospermine, 7-deoxy-6-epicastanospermine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | 7-Deoxycastanospermine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 173.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 173.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 173.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.12011439999999973 |
| Inchi | InChI=1S/C8H15NO3/c10-5-3-7(12)8-6(11)1-2-9(8)4-5/h5-8,10-12H,1-4H2/t5-,6-,7-,8+/m0/s1 |
| Smiles | C1CN2C[C@H](C[C@@H]([C@H]2[C@H]1O)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