Bruceolline I
PubChem CID: 56833857
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| Compound Synonyms | Bruceolline I, CHEBI:68920, CHEMBL1922990, DTXSID801142798, Q27137275, (2R)-2,6-dihydroxy-3,3-dimethyl-3,4-dihydrocyclopenta[b]indol-1(2H)-one, Cyclopent[b]indol-1(2H)-one, 3,4-dihydro-2,6-dihydroxy-3,3-dimethyl-, (2R)-, 1346764-79-1 |
|---|---|
| Topological Polar Surface Area | 73.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R)-2,6-dihydroxy-3,3-dimethyl-2,4-dihydrocyclopenta[b]indol-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C13H13NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVCJAXRJLMHQET-LBPRGKRZSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.208 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.39 |
| Compound Name | Bruceolline I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 231.09 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 231.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 231.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7932209058823525 |
| Inchi | InChI=1S/C13H13NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,12,14-15,17H,1-2H3/t12-/m0/s1 |
| Smiles | CC1([C@H](C(=O)C2=C1NC3=C2C=CC(=C3)O)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