Daurioxoisoporphine A
PubChem CID: 10477546
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| Compound Synonyms | Daurioxoisoporphine A, 10-(2-(4-hydroxyphenyl)ethylamino)-5,11-dimethoxy-16-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one, 10-[2-(4-hydroxyphenyl)ethylamino]-5,11-dimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one, CHEMBL523250, 356047-64-8 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-[2-(4-hydroxyphenyl)ethylamino]-5,11-dimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C26H22N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFZIOXKFMPCZNK-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -6.161 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.863 |
| Compound Name | Daurioxoisoporphine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.967376400000001 |
| Inchi | InChI=1S/C26H22N2O4/c1-31-18-7-8-19-20(14-18)26(30)23-22-16(10-12-27-24(19)22)13-21(32-2)25(23)28-11-9-15-3-5-17(29)6-4-15/h3-8,10,12-14,28-29H,9,11H2,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)NCCC5=CC=C(C=C5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients