Hyacinthacine C2
PubChem CID: 16737240
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| Compound Synonyms | hyacinthacine C2, CHEMBL226576, BDBM50214382, [(1S*,2R*,3R*,5R*,7S*,7a*R)-3,5-dihydroxymethyl-1,2,7-trihydroxypyrrolizidine], (1S,2R,3R,5S,7S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P04066, A4XI97, Q58D55, Q5DUH8 |
| Iupac Name | (1S,2R,3R,5S,7S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol |
| Prediction Hob | 1.0 |
| Target Id | NPT503 |
| Xlogp | -2.3 |
| Molecular Formula | C9H17NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKQQQROPNALGDM-ARADLNFTSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.021 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.71 |
| Compound Name | Hyacinthacine C2 |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.3817305999999997 |
| Inchi | InChI=1S/C9H17NO5/c11-2-4-1-6(13)7-9(15)8(14)5(3-12)10(4)7/h4-9,11-15H,1-3H2/t4-,5+,6-,7+,8+,9-/m0/s1 |
| Smiles | C1[C@H](N2[C@@H]([C@H]([C@H]([C@H]2[C@H]1O)O)O)CO)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Socialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all