Bruceolline H
PubChem CID: 56833856
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| Compound Synonyms | Bruceolline H, CHEBI:68919, CHEMBL1922989, DTXSID301179235, Q27137274, 3,4-Dihydro-6-hydroxy-3,3-dimethylcyclopent[b]indole-1,2-dione, 6-hydroxy-3,3-dimethyl-3,4-dihydrocyclopenta[b]indole-1,2-dione, 1346764-74-6 |
|---|---|
| Topological Polar Surface Area | 70.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-hydroxy-3,3-dimethyl-4H-cyclopenta[b]indole-1,2-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | True |
| Molecular Formula | C13H11NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGPRUCFGUSXLES-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.861 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.417 |
| Compound Name | Bruceolline H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 229.074 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 229.074 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 229.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6988217058823527 |
| Inchi | InChI=1S/C13H11NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,14-15H,1-2H3 |
| Smiles | CC1(C2=C(C3=C(N2)C=C(C=C3)O)C(=O)C1=O)C |
| 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