Subdaphnidine A
PubChem CID: 25212621
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Subdaphnidine A, methyl (1R,2R,3R,5R,6S,10S,16R,17R)-2-(acetyloxymethyl)-6-methyl-20-oxo-8-azahexacyclo(11.5.1.11,5.02,10.03,8.016,19)icos-13(19)-ene-17-carboxylate, methyl (1R,2R,3R,5R,6S,10S,16R,17R)-2-(acetyloxymethyl)-6-methyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-17-carboxylate, CHEMBL1078196, 1186496-67-2 |
|---|---|
| Topological Polar Surface Area | 72.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,2R,3R,5R,6S,10S,16R,17R)-2-(acetyloxymethyl)-6-methyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-17-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C25H33NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AKKGRTXQCJCVRL-LELLFQNPSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Subdaphnidine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.236 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 427.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 427.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1498542000000014 |
| Inchi | InChI=1S/C25H33NO5/c1-13-10-26-11-16-6-4-15-5-7-17-19(23(29)30-3)9-24(21(15)17)22(28)18(13)8-20(26)25(16,24)12-31-14(2)27/h13,16-20H,4-12H2,1-3H3/t13-,16-,17-,18-,19-,20-,24+,25-/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](C[C@]56[C@]3([C@H]2C[C@H]1C6=O)COC(=O)C)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Subverticillatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Przewalskia Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients