alpha-5-C-(1,3,4-Trihydroxybutyl)hyacinthacine A1
PubChem CID: 11482798
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| Compound Synonyms | CHEMBL469437, BDBM50242070, alpha-5-C-(1,3,4-Trihydroxybutyl)hyacinthacine A1 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q58D55, Q2KIM0, Q6P7A9, P04062, Q42656, Q4FZV0 |
| Iupac Name | 4-[(3S,5R,6R,7S,8R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]butane-1,2,4-triol |
| Prediction Hob | 1.0 |
| Xlogp | -2.2 |
| Molecular Formula | C12H23NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFTWYUZUQUCVPO-NTMPOCDESA-N |
| Fcsp3 | 1.0 |
| Logs | -0.115 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.726 |
| Compound Name | alpha-5-C-(1,3,4-Trihydroxybutyl)hyacinthacine A1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 277.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 277.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 277.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.16293459999999998 |
| Inchi | InChI=1S/C12H23NO6/c14-4-6(16)3-10(17)7-1-2-8-11(18)12(19)9(5-15)13(7)8/h6-12,14-19H,1-5H2/t6?,7-,8+,9+,10?,11-,12+/m0/s1 |
| Smiles | C1C[C@H](N2[C@H]1[C@@H]([C@@H]([C@H]2CO)O)O)C(CC(CO)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all