2-Methyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
PubChem CID: 9887827
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| Compound Synonyms | SCHEMBL7004909, CHEMBL3809115 |
|---|---|
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H21NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UNJGJEIRNYLBQQ-UHFFFAOYSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -5.022 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.526 |
| Compound Name | 2-Methyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 411.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 411.132 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 411.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.193042000000002 |
| Inchi | InChI=1S/C22H21NO7/c1-23-13-8-16-15(29-10-30-16)7-12(13)19(20-14(23)9-28-22(20)24)11-5-17(25-2)21(27-4)18(6-11)26-3/h5-8,19H,9-10H2,1-4H3 |
| Smiles | CN1C2=C(C(C3=CC4=C(C=C31)OCO4)C5=CC(=C(C(=C5)OC)OC)OC)C(=O)OC2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients