2-(3-Hydroxypropyl)-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: 127043612
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3810143, SCHEMBL20788992 |
|---|---|
| Topological Polar Surface Area | 95.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-hydroxypropyl)-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 | 2.5 |
| Molecular Formula | C24H25NO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKKFKGCSGMRPFH-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -5.065 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.234 |
| Compound Name | 2-(3-Hydroxypropyl)-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 | 455.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 455.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 455.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.033361509090911 |
| Inchi | InChI=1S/C24H25NO8/c1-28-19-7-13(8-20(29-2)23(19)30-3)21-14-9-17-18(33-12-32-17)10-15(14)25(5-4-6-26)16-11-31-24(27)22(16)21/h7-10,21,26H,4-6,11-12H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3N(C5=C2C(=O)OC5)CCCO)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