daphnimacropodine A
PubChem CID: 23625452
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| Compound Synonyms | daphnimacropodine A, CHEMBL401307 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,6R,10R,13R,16R,17S,23S)-10-hydroxy-17-methyl-11-oxa-19-azahexacyclo[14.6.1.01,13.02,6.09,13.019,23]tricos-2-en-20-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C22H31NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNMRIAQESVHTAO-DUOPXVLASA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 0.0 |
| Compound Name | daphnimacropodine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 357.23 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 357.23 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 357.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5810628000000007 |
| Inchi | InChI=1S/C22H31NO3/c1-13-11-23-18(24)8-10-22-16-4-2-3-14(16)5-6-17-20(25)26-12-21(17,22)9-7-15(13)19(22)23/h4,13-15,17,19-20,25H,2-3,5-12H2,1H3/t13-,14-,15-,17?,19+,20-,21-,22+/m1/s1 |
| Smiles | C[C@@H]1CN2[C@H]3[C@@H]1CC[C@]45[C@@]3(CCC2=O)C6=CCC[C@@H]6CCC4[C@@H](OC5)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients