4,6-secoangustilobinal A
PubChem CID: 70698270
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4,6-secoangustilobinal A, CHEBI:70503, Q27138837 |
|---|---|
| Topological Polar Surface Area | 80.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (3S,3aR,7aS)-7a-ethenyl-3-(3-formyl-1H-indol-2-yl)-2,3a,4,5,6,7-hexahydrofuro[2,3-c]pyridine-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NYHDCCXVPFWHFN-DBVUQKKJSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.373 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.851 |
| Compound Name | 4,6-secoangustilobinal A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7698710461538463 |
| Inchi | InChI=1S/C20H22N2O4/c1-3-19-11-21-9-8-16(19)20(12-26-19,18(24)25-2)17-14(10-23)13-6-4-5-7-15(13)22-17/h3-7,10,16,21-22H,1,8-9,11-12H2,2H3/t16-,19+,20-/m0/s1 |
| Smiles | COC(=O)[C@]1(CO[C@]2([C@@H]1CCNC2)C=C)C3=C(C4=CC=CC=C4N3)C=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients