Alstoyunine B
PubChem CID: 46882286
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| Compound Synonyms | alstoyunine B, (2S,13S,16R,17R,19R,20S,21S)-17-methoxy-21-methyl-18-oxa-1,11-diazahexacyclo(11.8.0.02,16.04,12.05,10.015,20)henicosa-4(12),5,7,9-tetraen-19-ol, (2S,13S,16R,17R,19R,20S,21S)-17-methoxy-21-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol, CHEMBL1081314, 1188932-12-8 |
|---|---|
| Topological Polar Surface Area | 57.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,13S,16R,17R,19R,20S,21S)-17-methoxy-21-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ALUUTSZMHKEPEI-XQZKUMGPSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.272 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.61 |
| Compound Name | Alstoyunine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5937226000000004 |
| Inchi | InChI=1S/C20H24N2O3/c1-9-16-12-8-15-18-11(10-5-3-4-6-13(10)21-18)7-14(22(9)15)17(12)20(24-2)25-19(16)23/h3-6,9,12,14-17,19-21,23H,7-8H2,1-2H3/t9-,12?,14-,15-,16+,17+,19+,20+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H](O[C@H]([C@@H]3C2C[C@@H]4N1[C@H]3CC5=C4NC6=CC=CC=C56)OC)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients