8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-8-oxooctanoic acid
| Internal ID | 0dd6c0a9-bb41-4449-871f-b38353888395 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives > Serotonins > N-acylserotonins |
| IUPAC Name | 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-8-oxooctanoic acid |
| SMILES (Canonical) | C1=CC2=C(C=C1O)C(=CN2)CCNC(=O)CCCCCCC(=O)O |
| SMILES (Isomeric) | C1=CC2=C(C=C1O)C(=CN2)CCNC(=O)CCCCCCC(=O)O |
| InChI | InChI=1S/C18H24N2O4/c21-14-7-8-16-15(11-14)13(12-20-16)9-10-19-17(22)5-3-1-2-4-6-18(23)24/h7-8,11-12,20-21H,1-6,9-10H2,(H,19,22)(H,23,24) |
| InChI Key | NZWISQWABLGNAE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24N2O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-8-oxooctanoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/bufoserotonin-b.jpg "2D Structure of 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-8-oxooctanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | - | 0.7485 | 74.85% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8288 | 82.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6038 | 60.38% |
| P-glycoprotein inhibitior | - | 0.7635 | 76.35% |
| P-glycoprotein substrate | + | 0.6814 | 68.14% |
| CYP3A4 substrate | + | 0.5250 | 52.50% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.7924 | 79.24% |
| CYP3A4 inhibition | - | 0.9496 | 94.96% |
| CYP2C9 inhibition | - | 0.8888 | 88.88% |
| CYP2C19 inhibition | - | 0.8970 | 89.70% |
| CYP2D6 inhibition | - | 0.9021 | 90.21% |
| CYP1A2 inhibition | - | 0.5914 | 59.14% |
| CYP2C8 inhibition | + | 0.5536 | 55.36% |
| CYP inhibitory promiscuity | - | 0.8174 | 81.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6682 | 66.82% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.8659 | 86.59% |
| Skin irritation | - | 0.8247 | 82.47% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8150 | 81.50% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9210 | 92.10% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8768 | 87.68% |
| Acute Oral Toxicity (c) | III | 0.6379 | 63.79% |
| Estrogen receptor binding | + | 0.7324 | 73.24% |
| Androgen receptor binding | - | 0.7466 | 74.66% |
| Thyroid receptor binding | + | 0.7023 | 70.23% |
| Glucocorticoid receptor binding | + | 0.5676 | 56.76% |
| Aromatase binding | - | 0.5156 | 51.56% |
| PPAR gamma | + | 0.8302 | 83.02% |
| Honey bee toxicity | - | 0.9484 | 94.84% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4872 | 48.72% |
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 | 99.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.68% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.95% | 99.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.57% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.92% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.83% | 97.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.54% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.82% | 98.75% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.88% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.26% | 85.31% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.31% | 89.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.75% | 83.82% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.56% | 93.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.17% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.72% | 97.79% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 84.61% | 88.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.53% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.44% | 98.59% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.68% | 94.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.69% | 91.71% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 81.51% | 92.26% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.25% | 94.01% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.06% | 82.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.78% | 95.56% |
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