Agrocybenine
PubChem CID: 23278458
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| Compound Synonyms | Agrocybenine, 178764-92-6, 2,2,5,5,7-pentamethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-one, CHEMBL4166595, CHEBI:172449, DTXSID001152171, DHA76492, 1,2,3,5-Tetrahydro-2,2,5,5,7-pentamethyl-6H-pyrrolo[3,2-b]pyridin-6-one, AKOS040761326, FS-9414, CS-0023406, 2,2,5,5,7-pentamethyl-1H,3H-pyrrolo[3,2-b]pyridin-6-one, 2,2,5,5,7-pentamethyl-1H,2H,3H,5H,6H-pyrrolo[3,2-b]pyridin-6-one, 1,2,3,5-Tetrahydro-2,2,5,5,7-pentamethyl-6H-pyrrolo[2,3-b]pyridin-6-one, 9CI |
|---|---|
| Topological Polar Surface Area | 41.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Description | Alkaloid from the edible Korean mushroom yangimatusutake (Agrocybe cylindracea). Agrocybenine is found in mushrooms. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,5,5,7-pentamethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C12H18N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTBGQBSPIWKINO-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.642 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.113 |
| Synonyms | 1,2,3,5-Tetrahydro-2,2,5,5,7-pentamethyl-6H-pyrrolo[2,3-b]pyridin-6-one, 9CI |
| Compound Name | Agrocybenine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 206.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0135917999999995 |
| Inchi | InChI=1S/C12H18N2O/c1-7-9-8(6-11(2,3)14-9)13-12(4,5)10(7)15/h14H,6H2,1-5H3 |
| Smiles | CC1=C2C(=NC(C1=O)(C)C)CC(N2)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anacyclus Pyrethrum (Plant) Rel Props:Source_db:cmaup_ingredients