Neoechinulin A
PubChem CID: 9996305
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| Compound Synonyms | neoechinulin A, 51551-29-2, (3S,6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione, neoechinulinA, (3S,6Z)-3-methyl-6-((2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl)methylidene)piperazine-2,5-dione, CHEMBL400768, HY-N3204, BDBM50498194, AKOS040762103, (6Z)-6-((2-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)-1H-indol-3-yl)methylidene)piperazine-2,3,5-trione, MS-24801, CS-0023576, G13572, (3Z,6S)-3-[[2-(1,1-dimethylallyl)-1H-indol-3-yl]methylene]-6-methyl-piperazine-2,5-dione |
|---|---|
| Topological Polar Surface Area | 74.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., B4URE7 |
| Iupac Name | (3S,6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H21N3O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MYRPIYZIAHOECW-SAIXKJTDSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.836 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.737 |
| Compound Name | Neoechinulin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 323.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.163 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 323.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.431955199999999 |
| Inchi | InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10-/t11-/m0/s1 |
| Smiles | C[C@H]1C(=O)N/C(=C\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all