Stemokerrine
PubChem CID: 70698127
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| Compound Synonyms | stemokerrine, (5Z)-5-((1S,2R,3S,11R)-11-((1R)-1-hydroxypropyl)-3-methyl-5-oxa-10-azatricyclo(8.4.0.02,6)tetradec-6-en-4-ylidene)-4-methoxy-3-methylfuran-2-one, (5Z)-5-[(1S,2R,3S,11R)-11-[(1R)-1-hydroxypropyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one, CHEBI:69392, Q27137731, 610756-23-5 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5Z)-5-[(1S,2R,3S,11R)-11-[(1R)-1-hydroxypropyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C22H31NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLADGQYNEYECIT-LFVNKPDISA-N |
| Fcsp3 | 0.6818181818181818 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Stemokerrine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 389.22 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 389.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 389.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7767504000000014 |
| Inchi | InChI=1S/C22H31NO5/c1-5-16(24)14-8-6-9-15-18-12(2)20(27-17(18)10-7-11-23(14)15)21-19(26-4)13(3)22(25)28-21/h10,12,14-16,18,24H,5-9,11H2,1-4H3/b21-20-/t12-,14+,15-,16+,18+/m0/s1 |
| Smiles | CC[C@H]([C@H]1CCC[C@@H]2N1CCC=C3[C@@H]2[C@@H](/C(=C/4\C(=C(C(=O)O4)C)OC)/O3)C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Kerrii (Plant) Rel Props:Source_db:cmaup_ingredients