Aglaxiflorin A
PubChem CID: 10723298
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| Compound Synonyms | Aglaxiflorin A, CHEMBL526534 |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,9R,10R,11S,12R)-1-hydroxy-11-[(2S)-2-[[(2R)-2-hydroxy-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C38H44N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNVMTRFRMHAFBX-ZAIYVOLLSA-N |
| Fcsp3 | 0.4473684210526316 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Aglaxiflorin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 688.3 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 688.3 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 688.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.931698800000002 |
| Inchi | InChI=1S/C38H44N2O10/c1-7-36(3,44)35(43)39-29-14-11-19-40(29)33(42)32-30(23-12-9-8-10-13-23)38(24-15-17-25(46-4)18-16-24)34(49-22(2)41)37(32,45)31-27(48-6)20-26(47-5)21-28(31)50-38/h8-10,12-13,15-18,20-21,29-30,32,34,44-45H,7,11,14,19H2,1-6H3,(H,39,43)/t29-,30-,32+,34+,36+,37-,38-/m0/s1 |
| Smiles | CC[C@](C)(C(=O)N[C@@H]1CCCN1C(=O)[C@H]2[C@@H]([C@]3([C@@H]([C@@]2(C4=C(O3)C=C(C=C4OC)OC)O)OC(=O)C)C5=CC=C(C=C5)OC)C6=CC=CC=C6)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients