Aquifoliunine E-I
PubChem CID: 70684079
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Aquifoliunine E-I, CHEMBL2047341 |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C43H49NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEGLSEMSUHHFTM-CRCCJMMFSA-N |
| Fcsp3 | 0.5581395348837209 |
| Logs | -4.163 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.336 |
| Compound Name | Aquifoliunine E-I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 867.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 867.295 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 867.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.788120606451613 |
| Inchi | InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(56-23(4)46)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(60-38(51)27-14-11-10-12-15-27)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21-,29+,31-,32-,33+,34-,35+,36-,40-,41-,42+,43-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centipeda Cunninghami (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cyanostegia Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Leuconeura (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isocoma Pluriflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lavandula Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Maytenus Aquifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Maytenus Cuzcoina (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Maytenus Ilicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pyrus Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Ranunculus Sceleratus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Valeriana Wolgensis (Plant) Rel Props:Source_db:cmaup_ingredients