Hyacinthacine C5
PubChem CID: 16737239
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| Compound Synonyms | hyacinthacine C5, CHEMBL227057, (1R,2R,3R,5S,6S,7S,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol, BDBM50214377, [(1R*,2R*,3R*,5S*,6S*,7S*,7a*R)-3-hydroxymethyl-5-methyl-1,2,6,7-tetrahydroxypyrrolizidine |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | A4XI97, Q58D55, P04066, Q5DUH8 |
| Iupac Name | (1R,2R,3R,5S,6S,7S,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | -2.2 |
| Molecular Formula | C9H17NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXKSAMJHOAHOGY-FDQLZJOISA-N |
| Fcsp3 | 1.0 |
| Logs | -0.082 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.632 |
| Compound Name | Hyacinthacine C5 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 219.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 219.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 219.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.2716305999999999 |
| Inchi | InChI=1S/C9H17NO5/c1-3-6(12)8(14)5-9(15)7(13)4(2-11)10(3)5/h3-9,11-15H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]2N1[C@@H]([C@H]([C@@H]2O)O)CO)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Socialis (Plant) Rel Props:Source_db:npass_chem_all