Schizanthine P
PubChem CID: 70698276
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| Compound Synonyms | Schizanthine P, CHEBI:70108, Q27138447 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-2-methyl-4-[[(1S,3R,5R,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-oxobut-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Is Pains | False |
| Molecular Formula | C18H25NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QCZLCEYUYJLMKU-BSYVWGKESA-N |
| Fcsp3 | 0.6111111111111112 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Schizanthine P |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 351.168 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 351.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 351.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7015738000000005 |
| Inchi | InChI=1S/C18H25NO6/c1-10(2)5-16(20)25-15-8-12-7-13(9-14(15)19(12)4)24-17(21)6-11(3)18(22)23/h5-6,12-15H,7-9H2,1-4H3,(H,22,23)/b11-6+/t12-,13+,14+,15+/m0/s1 |
| Smiles | CC(=CC(=O)O[C@@H]1C[C@@H]2C[C@H](C[C@H]1N2C)OC(=O)/C=C(\C)/C(=O)O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients