Bruceolline F
PubChem CID: 38355088
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| Compound Synonyms | Bruceolline F, CHEBI:68927, 3-[(2S)-2,3-dihydroxy-3-methylbutyl]-1-(beta-D-glucopyranosyl)-1H-indole, 3-((2S)-2,3-dihydroxy-3-methylbutyl)-1-(beta-D-glucopyranosyl)-1H-indole, (2R,3R,4S,5S,6R)-2-(3-((2S)-2,3-dihydroxy-3-methylbutyl)indol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[3-[(2S)-2,3-dihydroxy-3-methylbutyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL1922997, Q27137282 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[3-[(2S)-2,3-dihydroxy-3-methylbutyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Is Pains | False |
| Molecular Formula | C19H27NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJNIHOLHKRAEFY-UCIFAOBLSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -1.525 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.479 |
| Compound Name | Bruceolline F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 381.179 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 381.179 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 381.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.712001666666667 |
| Inchi | InChI=1S/C19H27NO7/c1-19(2,26)14(22)7-10-8-20(12-6-4-3-5-11(10)12)18-17(25)16(24)15(23)13(9-21)27-18/h3-6,8,13-18,21-26H,7,9H2,1-2H3/t13-,14+,15-,16+,17-,18-/m1/s1 |
| Smiles | CC(C)([C@H](CC1=CN(C2=CC=CC=C21)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all