daphnipaxianine C
PubChem CID: 23655538
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| Compound Synonyms | daphnipaxianine C, CHEMBL251641 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,3R,5R,6S,10S,16S)-16-hydroxy-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-en-20-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C21H29NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYMWDJXOESFITD-HNZZMXTESA-N |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 0.0 |
| Compound Name | daphnipaxianine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 327.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 327.22 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 327.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7838016 |
| Inchi | InChI=1S/C21H29NO2/c1-12-10-22-11-14-4-3-13-5-6-20(24)7-8-21(17(13)20)18(23)15(12)9-16(22)19(14,21)2/h12,14-16,24H,3-11H2,1-2H3/t12-,14-,15-,16-,19-,20+,21+/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CCC4=C5[C@](CC4)(CC[C@]56[C@]3([C@H]2C[C@H]1C6=O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphniphyllum Paxianum (Plant) Rel Props:Source_db:cmaup_ingredients