Oxophoebine
PubChem CID: 159317
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| Compound Synonyms | Oxophoebine, 109175-37-3, DTXSID10148826, 7H-Benzo(de)(1,3)benzodioxolo(5,6-g)quinolin-7-one, 1,2,3-trimethoxy-, 17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,12,14,16(20),17-octaen-11-one, 17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo(10.7.1.02,10.04,8.016,20)icosa-1(19),2,4(8),9,12,14,16(20),17-octaen-11-one, CHEMBL470879, DTXCID7071317 |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,12,14,16(20),17-octaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H15NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHBLLXUDHWJZMA-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -6.085 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.95 |
| Compound Name | Oxophoebine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 365.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 365.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.424632718518519 |
| Inchi | InChI=1S/C20H15NO6/c1-23-18-9-4-5-21-16-14(9)15(19(24-2)20(18)25-3)10-6-12-13(27-8-26-12)7-11(10)17(16)22/h4-7H,8H2,1-3H3 |
| Smiles | COC1=C(C(=C2C3=CC4=C(C=C3C(=O)C5=NC=CC1=C25)OCO4)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylopia Aethiopica (Plant) Rel Props:Source_db:cmaup_ingredients