Phlegmariurine B
PubChem CID: 179734
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| Compound Synonyms | Phlegmariurine B, 93754-83-7, 6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione, 4,11-Propano-4H-cyclopent(e)azecine-5,10(1H,6H)-dione, 2,3,7,8,8a,9-hexahydro-7-methyl-, (4S,7R,8aS)-, 6-methyl-9-azatricyclo(7.4.3.04,13)hexadec-1(13)-ene-2,8-dione, DTXSID50918161, 7-Methyl-2,3,7,8,8a,9-hexahydro-4,11-propanocyclopenta[e]azecine-5,10(1H,6H)-dione |
|---|---|
| Topological Polar Surface Area | 37.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C16H23NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPKNWWHNAWQDKM-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.147 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.429 |
| Compound Name | Phlegmariurine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 261.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 261.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3676629999999994 |
| Inchi | InChI=1S/C16H23NO2/c1-11-8-12-10-15(18)14-5-3-7-17(16(19)9-11)6-2-4-13(12)14/h11-12H,2-10H2,1H3 |
| Smiles | CC1CC2CC(=O)C3=C2CCCN(CCC3)C(=O)C1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlegmariurus Fordii (Plant) Rel Props:Source_db:cmaup_ingredients