2-(Furan-2-ylmethyl)-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: 127043953
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| Compound Synonyms | CHEMBL3809324, SCHEMBL20789002 |
|---|---|
| Topological Polar Surface Area | 99.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(furan-2-ylmethyl)-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 | 3.1 |
| Molecular Formula | C25H21NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMLLJVNKDWDVLS-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -4.912 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.599 |
| Compound Name | 2-(Furan-2-ylmethyl)-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 | 463.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 463.127 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 463.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.693740400000002 |
| Inchi | InChI=1S/C25H21NO8/c1-29-20-6-13(7-21(30-2)24(20)27)22-15-8-18-19(34-12-33-18)9-16(15)26(10-14-4-3-5-31-14)17-11-32-25(28)23(17)22/h3-9,22,27H,10-12H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2C3=CC4=C(C=C3N(C5=C2C(=O)OC5)CC6=CC=CO6)OCO4 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients