Gramine
PubChem CID: 6890
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| Compound Synonyms | Gramine, 87-52-5, 3-(Dimethylaminomethyl)indole, Donaxine, Donaxin, Gramin, 1-(1H-indol-3-yl)-N,N-dimethylmethanamine, 1H-Indole-3-methanamine, N,N-dimethyl-, beta-Dimethylaminomethylindole, Indol-3-ylmethyldimethylamine, NSC 16892, (1H-Indol-3-ylmethyl)-dimethyl-amine, 3-[(Dimethylamino)methyl]indole, 3-(N,N-Dimethylaminomethyl)indole, MFCD00005629, N,N-Dimethyl-1H-indole-3-methanamine, (Indol-3-ylmethyl)dimethylamine, (1H-indol-3-ylmethyl)dimethylamine, C11H14N2, EINECS 201-749-8, Indole, 3-[(dimethylamino)methyl]-, UNII-FGQ8A78L14, FGQ8A78L14, .beta.-Dimethylaminomethylindole, AI3-52146, GRAMINE [MI], NSC-16892, N,N-Dimethyl-1H-indole-3-methylamine, 3-[Dimethylaminomethyl]indole, INDOLE, 3-((DIMETHYLAMINO)METHYL)-, beta-(Dimethylaminomethyl)indole, DTXSID3058955, CHEBI:28948, [(1H-indol-3-yl)methyl]dimethylamine, 3-((DIMETHYLAMINO)METHYL)INDOLE, (1H-indol-3-yl)-N,N-dimethylmethanamine, .BETA.-(DIMETHYLAMINOMETHYL)INDOLE, 3-((Dimethylamino)methyl)-Indole, 3-[(Dimethylamino)methyl]-Indole, Donaxine, Gramine, 1-(1H-indol-3-yl)-N,N-dimethyl-methanamine, Prestwick_245, Gramine (Standard), Gramine, 99%, Enamine_005691, Prestwick0_000629, Prestwick1_000629, Prestwick2_000629, Prestwick3_000629, 3-((N,N-Dimethylamino)methyl)indole (Gramine), Oprea1_150946, SCHEMBL63578, b-(Dimethylaminomethyl)indole, BSPBio_000598, MLS002153919, beta -dimethylaminomethylindole, SCHEMBL445889, SPBio_002817, indole, 3-dimethylaminomethyl-, BPBio1_000658, CHEMBL254348, DTXCID5048552, HY-N0166R, HMS1410C15, HMS1569N20, HMS2096N20, HMS2268O03, HMS3651E18, 3-Dimethylaminomethylindol (gramin), HY-N0166, NSC16892, TNP00029, WLN: T56 BMJ D1N1&1, CCG-46378, HB0305, s2304, STL146344, (1H-Indol-3-ylmethyl)-dimethylamine, AKOS001055234, FG39390, 1H-Indol-3-yl-N,N-dimethylmethanamine, CAS-87-52-5, IDI1_007926, NCGC00016343-01, NCGC00016343-02, NCGC00016343-03, NCGC00016343-04, NCGC00016343-05, NCGC00016343-13, NCGC00142364-01, NCGC00142364-02, NCGC00142364-03, AC-15584, AS-11847, SMR000112262, SY005107, 1H-Indol-3-yl-N,N-dimethylmethanamine #, DB-057006, CS-0007885, D0653, N,N-Dimethyl-1H-indole-3-methanamine, 9CI, NS00039200, SW196552-2, EN300-05999, C08304, AE-508/21133004, AE-641/04280037, Q420118, SR-01000636080, SR-01000636080-1, SR-01000636080-4, BRD-K26005076-001-03-7, BRD-K26005076-001-06-0, BRD-K26005076-001-12-8, Z56917380 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 19.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | CNCcc[nH]cc5cccc6))))))))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Isolated from cabbage and barley shoots. 3-(Dimethylaminomethyl)indole is found in many foods, some of which are cereals and cereal products, brassicas, common wheat, and barley. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 167.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, Q99714, B2RXH2, P16473, P33261, P00352, P15917, P08684, P10635, Q16236, Q9UIF8, O42275, P81908, Q9NUW8, Q06432, n.a. |
| Iupac Name | 1-(1H-indol-3-yl)-N,N-dimethylmethanamine |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT149, NPT48, NPT210, NPT213, NPT94, NPT109, NPT110 |
| Xlogp | 1.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14N2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCDGBSUVYYVKQZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -1.178 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.531 |
| Synonyms | (1H-Indol-3-ylmethyl)-dimethyl-amine, (Indol-3-ylmethyl)dimethylamine, &beta, -dimethylaminomethylindole, 1-(1H-indol-3-yl)-N,N-dimethylmethanamine, 1H-Indol-3-yl-N,N-dimethylmethanamine, 1H-Indole-3-methanamine, N,N-dimethyl-, 3-((dimethylamino)Methyl)-indole, 3-(N,N-Dimethylaminomethyl)indole, 3-[(dimethylamino)Methyl]-indole, 3-[(Dimethylamino)methyl]indole, 3-Dimethylaminomethylindol (gramin), B-(dimethylaminomethyl)indole, beta -Dimethylaminomethylindole, Beta-dimethylaminomethylindole, Donaxin, Donaxine, Doranine, Gramin, Gramine, Indol-3-ylmethyldimethylamine, Indolalkylamine der., Indole, 3-((dimethylamino)methyl)-, Indole, 3-[(dimethylamino)methyl]-, N,N-Dimethyl-1H-indole-3-methanamine, N,N-Dimethyl-1H-indole-3-methanamine, 9CI, N,N-Dimethyl-1H-indole-3-methylamine, (1H-indol-3-Ylmethyl)dimethylamine, beta-Dimethylaminomethylindole, indol-3-Ylmethyldimethylamine, (1H-indol-3-yl)-N,N-Dimethylmethanamine, b-Dimethylaminomethylindole, Β-dimethylaminomethylindole, (1H-indol-3-Ylmethyl)-dimethyl-amine, (indol-3-Ylmethyl)dimethylamine, 1-(1H-indol-3-yl)-N,N-Dimethylmethanamine, 1H-indol-3-yl-N,N-Dimethylmethanamine, b-(Dimethylaminomethyl)indole, N,N-Dimethyl-1H-indole-3-methanamine, 9ci, 3-(Dimethylaminomethyl)indole, donaxine, gramine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c[nH]c |
| Compound Name | Gramine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.116 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 174.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 |
| Smiles | CN(C)CC1=CNC2=CC=CC=C21 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-alkylindoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Acer Rubrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acer Saccharinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Arundo Donax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 5. Outgoing r'ship
FOUND_INto/from Desmodium Multiflorum (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Magnolia Coco (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Phalaris Arundinacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Phyllodium Pulchellum (Plant) Rel Props:Reference:ISBN:9788185042053 - 13. Outgoing r'ship
FOUND_INto/from Pistia Stratiotes (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all