Tyraminoporpine
PubChem CID: 15489513
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| Compound Synonyms | Tyraminoporpine, 10-(2-(4-hydroxyphenyl)ethylamino)-5,11,12-trimethoxy-16-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one, 10-[2-(4-hydroxyphenyl)ethylamino]-5,11,12-trimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one, CHEMBL1651050 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-[2-(4-hydroxyphenyl)ethylamino]-5,11,12-trimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C27H24N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXBCBSBEBBIYDT-UHFFFAOYSA-N |
| Fcsp3 | 0.1851851851851851 |
| Logs | -6.731 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.537 |
| Compound Name | Tyraminoporpine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.169 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.045011129411765 |
| Inchi | InChI=1S/C27H24N2O5/c1-32-17-8-9-18-20(14-17)25(31)22-21-19(11-13-28-23(18)21)26(33-2)27(34-3)24(22)29-12-10-15-4-6-16(30)7-5-15/h4-9,11,13-14,29-30H,10,12H2,1-3H3 |
| Smiles | COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)NCCC5=CC=C(C=C5)O)C2=O |
| 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