Cissampareine
PubChem CID: 254905
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| Compound Synonyms | CISSAMPAREINE, NSC79640, NSC-79640, 32728-54-4, Antibiotic from Cissampelos pareira, (16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.218,21.18,12.027,31.016,35)heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-32-ol, (16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-32-ol, CHEMBL2063771 |
|---|---|
| Topological Polar Surface Area | 82.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-32-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C37H38N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXLYPEWFHWCEFN-GDLZYMKVSA-N |
| Fcsp3 | 0.3243243243243243 |
| Logs | -6.451 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.121 |
| Compound Name | Cissampareine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.408224466666669 |
| Inchi | InChI=1S/C37H38N2O6/c1-39-16-14-26-20-31(42-3)36(43-4)37-33(26)29(39)18-23-5-7-24(8-6-23)21-44-35-30(41-2)19-25-13-15-38-28(32(25)34(35)40)17-22-9-11-27(45-37)12-10-22/h5-12,19-20,29,40H,13-18,21H2,1-4H3/t29-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(COC5=C(C=C6CCN=C(C6=C5O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Source_db:cmaup_ingredients