Macrophyllionium
PubChem CID: 50993822
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| Compound Synonyms | Macrophyllionium, CHEBI:70066, Q27138405 |
|---|---|
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,6R,7S,8aR)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-4-methylspiro[3,5,6,7,8,8a-hexahydro-2H-indolizin-4-ium-1,3'-indole]-2'-olate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C23H30N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QVNYBASBMONTJV-WHLUUPBTSA-N |
| Fcsp3 | 0.5652173913043478 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Macrophyllionium |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.221 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 398.221 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8033220482758625 |
| Inchi | InChI=1S/C23H30N2O4/c1-5-15-13-25(2)11-10-23(18-8-6-7-9-19(18)24-22(23)27)20(25)12-16(15)17(14-28-3)21(26)29-4/h6-9,14-16,20H,5,10-13H2,1-4H3/b17-14+/t15-,16-,20+,23+,25+/m0/s1 |
| Smiles | CC[C@H]1C[N@+]2(CC[C@]3([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4N=C3[O-])C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients