Microgrewiapine C
PubChem CID: 71578972
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| Compound Synonyms | Microgrewiapine C, (2S,3S,6S)-6-((1E,3E,5E)-deca-1,3,5-trienyl)-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol, (2S,3S,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol, CHEMBL2334870 |
|---|---|
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P43681, P32297 |
| Iupac Name | (2S,3S,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C17H29NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LZZRCKFXUQNNGN-PZIHOPEQSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.592 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.881 |
| Compound Name | Microgrewiapine C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 279.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.22 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 279.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.5200288000000004 |
| Inchi | InChI=1S/C17H29NO2/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16,3)20/h7-12,15-17,19H,4-6,13-14H2,1-3H3/b8-7+,10-9+,12-11+/t15-,16+,17-,18?/m0/s1 |
| Smiles | CCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H]([C@@H]([N+]1(C)[O-])C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microcos Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all