Bruceolline N
PubChem CID: 56833961
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| Compound Synonyms | Bruceolline N, CHEBI:68925, CHEMBL1922995, DTXSID401111614, Q27137280, (3R)-3-[(2S)-2,3-dihydroxy-3-methylbutyl]-1-(beta-D-glucopyranosyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one, 1346764-94-0, 2H-Indol-2-one, 3-[(2S)-2,3-dihydroxy-3-methylbutyl]-1-I(2)-D-glucopyranosyl-1,3-dihydro-3-hydroxy-, (3R)- |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3R)-3-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-2-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Is Pains | False |
| Molecular Formula | C19H27NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKHYSKWZRQYVRE-JYHHGOMKSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -1.904 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.467 |
| Compound Name | Bruceolline N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.169 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 413.169 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 413.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1679260482758633 |
| Inchi | InChI=1S/C19H27NO9/c1-18(2,27)12(22)7-19(28)9-5-3-4-6-10(9)20(17(19)26)16-15(25)14(24)13(23)11(8-21)29-16/h3-6,11-16,21-25,27-28H,7-8H2,1-2H3/t11-,12+,13-,14+,15-,16-,19-/m1/s1 |
| Smiles | CC(C)([C@H](C[C@]1(C2=CC=CC=C2N(C1=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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