Oxodiscoguattine
PubChem CID: 16126692
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| Compound Synonyms | OXODISCOGUATTINE, 16,18-dimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one, 16,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one, CHEMBL390615 |
|---|---|
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H13NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMPOYLHHDRUHOO-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -6.71 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.905 |
| Compound Name | Oxodiscoguattine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 335.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 335.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.358453 |
| Inchi | InChI=1S/C19H13NO5/c1-22-10-6-11-15(12(7-10)23-2)16-14-9(3-4-20-17(14)18(11)21)5-13-19(16)25-8-24-13/h3-7H,8H2,1-2H3 |
| Smiles | COC1=CC2=C(C(=C1)OC)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O |
| 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