Duguevanine
PubChem CID: 44422628
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | duguevanine, (12S)-7,16,18-trimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14(19),15,17-hexaene, (12S)-7,16,18-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaene, CHEMBL227962, 89368-33-2 |
|---|---|
| Topological Polar Surface Area | 58.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-7,16,18-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AQOBGOYAGNVUIN-ZDUSSCGKSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.714 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.746 |
| Compound Name | Duguevanine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 355.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9194564615384624 |
| Inchi | InChI=1S/C20H21NO5/c1-22-11-6-10-7-13-16-12(4-5-21-13)18(24-3)20-19(25-9-26-20)17(16)15(10)14(8-11)23-2/h6,8,13,21H,4-5,7,9H2,1-3H3/t13-/m0/s1 |
| Smiles | COC1=CC2=C(C(=C1)OC)C3=C4C(=C(C5=C3[C@H](C2)NCC5)OC)OCO4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients