Latifolian A
PubChem CID: 11478147
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| Compound Synonyms | Latifolian A, (1S,9R,17S)-1-azoniahexacyclo(15.8.0.01,9.02,7.010,15.018,23)pentacosa-2,4,6,10,12,14,18,20,22-nonaene-4,5,12,13,20,21-hexol, 2,2,2-trifluoroacetate, (1S,9R,17S)-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-4,5,12,13,20,21-hexol, 2,2,2-trifluoroacetate, CHEMBL558210, FXTGRMRTLHJIHI-WKYOCQDPSA-N |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P53779 |
| Iupac Name | (1S,9R,17S)-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-4,5,12,13,20,21-hexol, 2,2,2-trifluoroacetate |
| Prediction Hob | 0.0 |
| Target Id | NPT3207 |
| Molecular Formula | C26H22F3NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXTGRMRTLHJIHI-WKYOCQDPSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -3.016 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.074 |
| Compound Name | Latifolian A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 533.13 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 533.13 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 533.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.367747315789475 |
| Inchi | InChI=1S/C24H21NO6.C2HF3O2/c26-19-5-11-1-2-25-16-10-24(31)21(28)7-13(16)4-18(25)15-9-23(30)20(27)6-12(15)3-17(25)14(11)8-22(19)29, 3-2(4,5)1(6)7/h5-10,17-18H,1-4H2,(H5-,26,27,28,29,30,31), (H,6,7)/t17-,18+,25-, /m0./s1 |
| Smiles | C1C[N@+]23[C@@H](CC4=CC(=C(C=C4[C@H]2CC5=CC(=C(C=C35)O)O)O)O)C6=CC(=C(C=C61)O)O.C(=O)(C(F)(F)F)[O-] |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all