Bufotenin oxide

Details

• Internal ID: 7498241a-e4f7-4b79-b369-75dd25a86ba2
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles
• IUPAC Name: 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide
• SMILES (Canonical): C[N+](C)(CCC1=CNC2=C1C=C(C=C2)O)[O-]
• SMILES (Isomeric): C[N+](C)(CCC1=CNC2=C1C=C(C=C2)O)[O-]
• InChI: InChI=1S/C12H16N2O2/c1-14(2,16)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3
• InChI Key: UADOMBGQYQPICP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆N₂O₂
• Molecular Weight: 220.27 g/mol
• Exact Mass: 220.121177757 g/mol
• Topological Polar Surface Area (TPSA): 54.10 Ų
• XlogP: 0.60

Synonyms

• Bufotenine oxide
• UNII-7S41X3TSTI
• 7S41X3TSTI
• 1H-Indol-5-ol, 3-(2-(dimethylamino)ethyl)-, N-oxide
• 1019-44-9
• BUFOTENINE, N-OXIDE
• CHEMBL1779175
• DTXSID10144323
• Q27268780
• 1H-INDOL-5-OL, 3-(2-(DIMETHYLOXIDOAMINO)ETHYL)-
• INDOL-5-OL, 3-(2-(DIMETHYLAMINO)ETHYL)-, N-OXIDE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.51%	91.11%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	94.37%	90.71%
CHEMBL2581	P07339	Cathepsin D	94.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.27%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	92.21%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.35%	91.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.89%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.31%	94.45%
CHEMBL2535	P11166	Glucose transporter	85.58%	98.75%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.08%	95.56%
CHEMBL1952	P04818	Thymidylate synthase	84.75%	93.53%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.26%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.57%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.05%	83.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.99%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	80.85%	98.59%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.23%	88.56%

Plants that contains it

• Aruncus dioicus
• Buxus sempervirens
• Dysoxylum lenticellatum
• Hesperocyparis macrocarpa
• Isocoma veneta
• Kochia trichophylla
• Leuzea carthamoides
• Petchia madagascariensis
• Piper kadsura
• Potentilla multifida
• Psephellus trinervius
• Saururus cernuus
• Seriphidium oranense
• Strychnos fendleri
• Vicia villosa
• Vitex megapotamica

Cross-Links

• PubChem: 3083669
• NPASS: NPC32771
• ChEMBL: CHEMBL1779175