Preussomerin C
PubChem CID: 14845980
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| Compound Synonyms | preussomerin C, (1S,2R,4R,5R,12S,13R)-5,7-dihydroxy-13-methoxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-15-one, Preubetaomerin C, (1S,2R,4R,12S,13R)-5,7-dihydroxy-13-methoxy-3,11,21,22-tetraoxaheptacyclo(10.9.1.11,6.112,16.02,4.010,24.020,23)tetracosa-6,8,10(24),16(23),17,19-hexaen-15-one, (1S,2R,4R,12S,13R)-5,7-dihydroxy-13-methoxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-15-one, (1S,2R,4R,5R,12S,13R)-5,7-dihydroxy-13-methoxy-3,11,21,22-tetraoxaheptacyclo(10.9.1.11,6.112,16.02,4.010,24.020,23)tetracosa-6,8,10(24),16(23),17,19-hexaen-15-one, CHEMBL487724, CHEBI:212353 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,4R,5R,12S,13R)-5,7-dihydroxy-13-methoxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C21H16O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DIBXCWWZBPEJSW-MFGAOICXSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.673 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.464 |
| Compound Name | Preussomerin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 396.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6572830965517245 |
| Inchi | InChI=1S/C21H16O8/c1-25-13-7-10(23)8-3-2-4-11-15(8)20(13)27-12-6-5-9(22)14-16(12)21(28-11,29-20)19-18(26-19)17(14)24/h2-6,13,17-19,22,24H,7H2,1H3/t13-,17-,18-,19-,20-,21+/m1/s1 |
| Smiles | CO[C@@H]1CC(=O)C2=C3[C@@]14OC5=C6C(=C(C=C5)O)[C@H]([C@@H]7[C@H]([C@]6(O4)OC3=CC=C2)O7)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients