Bufotenidine
| Internal ID | 5c5f366b-bec9-4b84-86ea-9c955ce76154 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives |
| IUPAC Name | 3-[2-(trimethylazaniumyl)ethyl]-1H-indol-5-olate |
| SMILES (Canonical) | C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)[O-] |
| SMILES (Isomeric) | C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)[O-] |
| InChI | InChI=1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 |
| InChI Key | HIYGARYIJIZXGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18N2O |
| Molecular Weight | 218.29 g/mol |
| Exact Mass | 218.141913202 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 487-91-2 |
| J3C2F8ZLY5 |
| UNII-J3C2F8ZLY5 |
| 3-[2-(trimethylazaniumyl)ethyl]-1H-indol-5-olate |
| 1H-Indole-3-ethanaminium, 5-hydroxy-N,N,N-trimethyl-, inner salt |
| Bufotenidin |
| 1H-Indole-3-ethanaminium, 5-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt |
| DTXSID50197595 |
| AKOS040763802 |
| 3-[2-(Trimethylaminio)ethyl]-5-oxylato-1H-indole |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4713 | 47.13% |
| Caco-2 | + | 0.7789 | 77.89% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5740 | 57.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.9186 | 91.86% |
| P-glycoprotein inhibitior | - | 0.9744 | 97.44% |
| P-glycoprotein substrate | - | 0.6350 | 63.50% |
| CYP3A4 substrate | - | 0.5521 | 55.21% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.6702 | 67.02% |
| CYP3A4 inhibition | - | 0.8613 | 86.13% |
| CYP2C9 inhibition | - | 0.9093 | 90.93% |
| CYP2C19 inhibition | - | 0.9152 | 91.52% |
| CYP2D6 inhibition | - | 0.6451 | 64.51% |
| CYP1A2 inhibition | + | 0.5461 | 54.61% |
| CYP2C8 inhibition | - | 0.7265 | 72.65% |
| CYP inhibitory promiscuity | - | 0.8199 | 81.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6808 | 68.08% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | + | 0.7331 | 73.31% |
| Skin irritation | - | 0.7115 | 71.15% |
| Skin corrosion | - | 0.8082 | 80.82% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4289 | 42.89% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.8559 | 85.59% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8807 | 88.07% |
| Acute Oral Toxicity (c) | III | 0.5313 | 53.13% |
| Estrogen receptor binding | + | 0.5627 | 56.27% |
| Androgen receptor binding | - | 0.7676 | 76.76% |
| Thyroid receptor binding | + | 0.6410 | 64.10% |
| Glucocorticoid receptor binding | + | 0.5823 | 58.23% |
| Aromatase binding | + | 0.5256 | 52.56% |
| PPAR gamma | + | 0.5892 | 58.92% |
| Honey bee toxicity | - | 0.9551 | 95.51% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4102 | 41.02% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 96.43% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.66% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.30% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.01% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.74% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.78% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.07% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.03% | 95.56% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 85.05% | 93.53% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 84.43% | 96.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.18% | 88.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.25% | 83.10% |
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