n-Tricosanoyl-4,5-dihydroxytryptamine
| Internal ID | 0c03358e-518b-412c-9415-4da6f89ea761 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives > Serotonins > N-acylserotonins > Long-chain N-acylserotonins |
| IUPAC Name | N-[2-(4,5-dihydroxy-1H-indol-3-yl)ethyl]tricosanamide |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C(=C(C=C2)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C(=C(C=C2)O)O |
| InChI | InChI=1S/C33H56N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(37)34-26-25-28-27-35-29-23-24-30(36)33(38)32(28)29/h23-24,27,35-36,38H,2-22,25-26H2,1H3,(H,34,37) |
| InChI Key | BZGLLDHAEHVDCQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H56N2O3 |
| Molecular Weight | 528.80 g/mol |
| Exact Mass | 528.42909365 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 12.00 |
| Atomic LogP (AlogP) | 9.45 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.8372 | 83.72% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7909 | 79.09% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.8680 | 86.80% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7951 | 79.51% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.6659 | 66.59% |
| CYP3A4 substrate | + | 0.5298 | 52.98% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8258 | 82.58% |
| CYP3A4 inhibition | - | 0.8998 | 89.98% |
| CYP2C9 inhibition | - | 0.8617 | 86.17% |
| CYP2C19 inhibition | - | 0.6688 | 66.88% |
| CYP2D6 inhibition | - | 0.8350 | 83.50% |
| CYP1A2 inhibition | + | 0.6601 | 66.01% |
| CYP2C8 inhibition | + | 0.4577 | 45.77% |
| CYP inhibitory promiscuity | - | 0.5989 | 59.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6727 | 67.27% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8745 | 87.45% |
| Skin irritation | - | 0.7654 | 76.54% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6876 | 68.76% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6266 | 62.66% |
| skin sensitisation | - | 0.8612 | 86.12% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7654 | 76.54% |
| Acute Oral Toxicity (c) | III | 0.6515 | 65.15% |
| Estrogen receptor binding | + | 0.6791 | 67.91% |
| Androgen receptor binding | - | 0.5683 | 56.83% |
| Thyroid receptor binding | - | 0.5855 | 58.55% |
| Glucocorticoid receptor binding | - | 0.4766 | 47.66% |
| Aromatase binding | + | 0.5585 | 55.85% |
| PPAR gamma | + | 0.6420 | 64.20% |
| Honey bee toxicity | - | 0.9691 | 96.91% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7884 | 78.84% |
| Fish aquatic toxicity | + | 0.8079 | 80.79% |
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 | 99.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.50% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.57% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.95% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.10% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.57% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.05% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.19% | 99.23% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.43% | 91.81% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.57% | 92.88% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.42% | 97.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.50% | 98.59% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.26% | 80.96% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.00% | 89.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.59% | 94.75% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.46% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.20% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.99% | 96.90% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.71% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.29% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.15% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.10% | 83.10% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 81.06% | 97.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.37% | 85.30% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.21% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 86041304 |
| LOTUS | LTS0020819 |
| wikiData | Q104950452 |