2-Cyclopentyl-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: 127043951
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| Compound Synonyms | CHEMBL3808680, SCHEMBL20788977 |
|---|---|
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-cyclopentyl-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 |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C25H25NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DDUSBIINZUBOBK-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 2-Cyclopentyl-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 | 1.0 |
| Exact Mass | 451.163 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 451.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 451.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.006735909090911 |
| Inchi | InChI=1S/C25H25NO7/c1-29-20-7-13(8-21(30-2)24(20)27)22-15-9-18-19(33-12-32-18)10-16(15)26(14-5-3-4-6-14)17-11-31-25(28)23(17)22/h7-10,14,22,27H,3-6,11-12H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2C3=CC4=C(C=C3N(C5=C2C(=O)OC5)C6CCCC6)OCO4 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients