Bufotenin
PubChem CID: 10257
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| Compound Synonyms | Bufotenine, Bufotenin, N,N-Dimethylserotonin, 487-93-4, N,N-Dimethyl-5-hydroxytryptamine, Mappin, Mappine, Dimethylserotonin, Cohoba, 5-Hydroxy-N,N-dimethyltryptamine, DM5-HT, 3-[2-(Dimethylamino)ethyl]-1H-indol-5-ol, 3-(2-Dimethylaminoethyl)-5-indolol, N,N-Dimethyl-5-HT, 5-OH-DMT, Mapine, 3-[2-(Dimethylamino)ethyl]-5-indolol, 3-[2-(Dimethylamino)ethyl]indol-5-ol, EINECS 207-667-9, NSC 89593, 1H-Indol-5-ol, 3-(2-(dimethylamino)ethyl)-, UNII-0A31347TZK, BRN 0160628, CHEBI:3210, DTXSID0048894, 3-(beta-Dimethylaminoethyl)-5-hydroxyindole, 3-(2-(Dimethylamino)ethyl)-1H-indol-5-ol, BUFOTENINE [MI], 3-[beta-(Dimethylamino)ethyl]-5-hydroxyindole, 1H-Indol-5-ol, 3-[2-(dimethylamino)ethyl]-, 3-(2-Dimethylaminoethyl)indol-5-ol, NSC-89593, BUFOTENINE [MART.], 3-(2-dimethylaminoethyl)-1H-indol-5-ol, CHEMBL416526, Indol-5-ol, 3-[2-(dimethylamino)ethyl]-, DTXCID0028820, 0A31347TZK, 5-22-12-00026 (Beilstein Handbook Reference), NCGC00247724-01, 3-(.beta.-Dimethylaminoethyl)-5-hydroxyindole, BUFOTENINE (MART.), INDOL-5-OL, 3-(2-(DIMETHYLAMINO)ETHYL)-, 3-(2-(Dimethylamino)ethyl)-1H-indol-5-ol (ACD/Name 4.0), 1,5-benzoxazepin-4(5H)-one, 2,3-dihydro-8-methoxy-2,2,5,6-tetramethyl-, 8-methoxy-2,2,5,6-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4(5H)-one, 3-(b-(Dimethylamino)ethyl)-5-hydroxyindole, 3-[b-(Dimethylamino)ethyl]-5-hydroxyindole, DEA No. 7433, N, N-Dimethylserotonin, DMT,5-OH, Oprea1_475603, GTPL144, SCHEMBL518028, 5-Hydroxy-N, N-dimethyltryptamine, NSC89593, Tox21_112890, BDBM50024206, PDSP1_000007, PDSP2_000007, STK368137, AKOS005445162, Bufotenine 1.0 mg/ml in Acetonitrile, WLN: T56 BMJ D2N1&1 GQ, DB01445, 3-[(2-Dimethylamino)ethyl]-5-indolol, 3-[2-(Dimethylamino)ethyl]-Indol-5-ol, CAS-487-93-4, {3-[(2-Dimethylamino)ethyl]-5-indolol}, DB-012579, A7355, NS00001664, 3-[2-(Dimethylamino)ethyl]-1H-indol-5-ol #, C08299, Indol-5-ol, {3-[2-(dimethylamino)ethyl]-}, {3-[(beta-Dimethylamino)ethyl]-5-hydroxyindole}, 1H-Indol-5-ol, {3-[2-(dimethylamino)ethyl]-}, 3-[(.beta.-Dimethylamino)ethyl]-5-hydroxyindole, 3-[.beta.-(Dimethylamino)ethyl]-5-hydroxyindole, L001128, Q408915, Q-102405, Bufotenine, 3-(2-Dimethylaminoethyl)indol-5-ol, 3-(beta-Dimethylaminoethyl)-5-hydroxyindole, 5-Hydroxy-N,N-dimethyltryptamine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | CNCCcc[nH]cc5ccO)cc6)))))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Tryptamines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P19327, P28564, P28335, P14842, Q9ES14, P28221, P28223, P32305, P31645, P08908, O94925, O42275, P28565, n.a., P04792, P19838 |
| Iupac Name | 3-[2-(dimethylamino)ethyl]-1H-indol-5-ol |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT292, NPT295 |
| Xlogp | 1.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Tryptamines and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16N2O |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VTTONGPRPXSUTJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.491 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 1.062 |
| Synonyms | 3-[2-(Dimethylamino)ethyl]-5-indolol, 3-[2-(Dimethylamino)ethyl]indol-5-ol, 3-[beta-(Dimethylamino)ethyl]-5-hydroxyindole, 5-Hydroxy-N,N-dimethyltryptamine, Bufotenine, DM5-HT, N,N-Dimethylserotonin, 3-[b-(Dimethylamino)ethyl]-5-hydroxyindole, 3-[Β-(dimethylamino)ethyl]-5-hydroxyindole, 1H-indol-5-Ol, {3-[2-(dimethylamino)ethyl]-}, 3-(2-(Dimethylamino)ethyl)-1H-indol-5-ol (acd/name 4.0), 3-(2-Dimethylaminoethyl)-5-indolol, 3-(2-Dimethylaminoethyl)indol-5-ol, 3-(beta-Dimethylaminoethyl)-5-hydroxyindole, 3-[2-(Dimethylamino)ethyl]-1H-indol-5-ol, 3-[2-(Dimethylamino)ethyl]-indol-5-ol, 5-Hydroxy-N, N-dimethyltryptamine, Cinobufotenine, Cohoba, Dimethylserotonin, indol-5-Ol, {3-[2-(dimethylamino)ethyl]-}, Mapine, Mappin, Mappine, N, N-Dimethylserotonin, N,N-Dimethyl-5-hydroxytryptamine, {3-[(2-dimethylamino)ethyl]-5-indolol}, {3-[(beta-dimethylamino)ethyl]-5-hydroxyindole}, N,N Dimethyl 5 hydroxytryptamine, 5 Hydroxy N,N dimethyltryptamine, Bufotenin, bufotenin, bufotenine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO, c[nH]c |
| Compound Name | Bufotenin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 204.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.27 |
| 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 |
| Esol | -2.9022926 |
| Inchi | InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3 |
| Smiles | CN(C)CCC1=CNC2=C1C=C(C=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Serotonins |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aruncus Dioicus (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 Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Codariocalyx Motorius (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Mucuna Pruriens (Plant) Rel Props:Reference:ISBN:9788172363178 - 14. Outgoing r'ship
FOUND_INto/from Ohwia Caudata (Plant) Rel Props:Reference:ISBN:9788172360481 - 15. Outgoing r'ship
FOUND_INto/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Phyllodium Pulchellum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 17. Outgoing r'ship
FOUND_INto/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Urtica Pilulifera (Plant) Rel Props:Reference:ISBN:9788185042084 - 23. Outgoing r'ship
FOUND_INto/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all