8-(4-Hydroxy-3,5-dimethoxyphenyl)-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: 18549628
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| Compound Synonyms | SCHEMBL7147584, CHEMBL3809201 |
|---|---|
| Topological Polar Surface Area | 95.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(4-hydroxy-3,5-dimethoxyphenyl)-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 | 2.3 |
| Molecular Formula | C20H17NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMFXGZZFBGOLHY-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.779 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.307 |
| Compound Name | 8-(4-Hydroxy-3,5-dimethoxyphenyl)-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 | 0.0 |
| Exact Mass | 383.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8101500571428586 |
| Inchi | InChI=1S/C20H17NO7/c1-24-15-3-9(4-16(25-2)19(15)22)17-10-5-13-14(28-8-27-13)6-11(10)21-12-7-26-20(23)18(12)17/h3-6,17,21-22H,7-8H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2C3=CC4=C(C=C3NC5=C2C(=O)OC5)OCO4 |
| 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