Bufoserotonin C
| Internal ID | e21d17a7-2cfd-4bff-9f3a-b266d273cd7d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | N-[5-acetyl-1-[2-(5-hydroxy-1H-indol-3-yl)ethyl]pyrrol-3-yl]acetamide |
| SMILES (Canonical) | CC(=O)C1=CC(=CN1CCC2=CNC3=C2C=C(C=C3)O)NC(=O)C |
| SMILES (Isomeric) | CC(=O)C1=CC(=CN1CCC2=CNC3=C2C=C(C=C3)O)NC(=O)C |
| InChI | InChI=1S/C18H19N3O3/c1-11(22)18-7-14(20-12(2)23)10-21(18)6-5-13-9-19-17-4-3-15(24)8-16(13)17/h3-4,7-10,19,24H,5-6H2,1-2H3,(H,20,23) |
| InChI Key | PBAAUONIRIQOAS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H19N3O3 |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.14264148 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| NSC784746 |
| NSC-784746 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8635 | 86.35% |
| Caco-2 | - | 0.6575 | 65.75% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6805 | 68.05% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8992 | 89.92% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.7409 | 74.09% |
| OCT2 inhibitior | - | 0.7567 | 75.67% |
| BSEP inhibitior | + | 0.8533 | 85.33% |
| P-glycoprotein inhibitior | - | 0.8248 | 82.48% |
| P-glycoprotein substrate | + | 0.7163 | 71.63% |
| CYP3A4 substrate | + | 0.5987 | 59.87% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8529 | 85.29% |
| CYP3A4 inhibition | - | 0.5958 | 59.58% |
| CYP2C9 inhibition | - | 0.7552 | 75.52% |
| CYP2C19 inhibition | - | 0.7426 | 74.26% |
| CYP2D6 inhibition | - | 0.7335 | 73.35% |
| CYP1A2 inhibition | - | 0.7082 | 70.82% |
| CYP2C8 inhibition | - | 0.7071 | 70.71% |
| CYP inhibitory promiscuity | + | 0.7076 | 70.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6591 | 65.91% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9883 | 98.83% |
| Skin irritation | - | 0.8196 | 81.96% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4642 | 46.42% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6322 | 63.22% |
| skin sensitisation | - | 0.9201 | 92.01% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6918 | 69.18% |
| Acute Oral Toxicity (c) | III | 0.7327 | 73.27% |
| Estrogen receptor binding | + | 0.8136 | 81.36% |
| Androgen receptor binding | - | 0.4839 | 48.39% |
| Thyroid receptor binding | + | 0.5925 | 59.25% |
| Glucocorticoid receptor binding | + | 0.7891 | 78.91% |
| Aromatase binding | + | 0.6278 | 62.78% |
| PPAR gamma | + | 0.6572 | 65.72% |
| Honey bee toxicity | - | 0.9445 | 94.45% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.7773 | 77.73% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.07% | 85.14% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 93.56% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.14% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.28% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.86% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.11% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.24% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.08% | 83.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.19% | 97.21% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.88% | 85.83% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.49% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.43% | 94.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.39% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.14% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.68% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.62% | 90.00% |
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compound!
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