Humantenidine
PubChem CID: 44584549
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| Compound Synonyms | Humantenidine, 114027-39-3, (1S,2S,4S,7R,8S,11R)-6-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one, CHEMBL478744, F92872, (1'S,3S,4'S,7'R,8'S,11'S)-6'-ethyl-11'-hydroxy-1-methoxy-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0?,?]undecan]-5'-en-2-one, (1S,2S,4S,7R,8S,11S)-6-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4S,7R,8S,11S)-6-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C19H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FLDAHLDTMBMPJD-PPQQRTJISA-N |
| Fcsp3 | 0.5789473684210527 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Humantenidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.158 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 342.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.191149 |
| Inchi | InChI=1S/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10-,13+,15-,16+,17-,19+/m1/s1 |
| Smiles | CCC1=N[C@H]2C[C@@]3([C@H]4[C@H]([C@@H]1[C@@H]2CO4)O)C5=CC=CC=C5N(C3=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Simulans (Plant) Rel Props:Source_db:cmaup_ingredients