15-hydroxy-N-[2-(1H-indol-3-yl)ethyl]pentadecanamide
| Internal ID | d20a47f1-568c-4c6f-8e5a-65282b8523b2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 15-hydroxy-N-[2-(1H-indol-3-yl)ethyl]pentadecanamide |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)CCNC(=O)CCCCCCCCCCCCCCO |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)CCNC(=O)CCCCCCCCCCCCCCO |
| InChI | InChI=1S/C25H40N2O2/c28-20-14-10-8-6-4-2-1-3-5-7-9-11-17-25(29)26-19-18-22-21-27-24-16-13-12-15-23(22)24/h12-13,15-16,21,27-28H,1-11,14,17-20H2,(H,26,29) |
| InChI Key | PZHSASCBYIIZLV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H40N2O2 |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.308978523 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| CHEMBL1170477 |
![2D Structure of 15-hydroxy-N-[2-(1H-indol-3-yl)ethyl]pentadecanamide](https://plantaedb.com/storage/docs/compounds/2023/11/15-hydroxy-n-2-1h-indol-3-ylethylpentadecanamide.jpg "2D Structure of 15-hydroxy-N-[2-(1H-indol-3-yl)ethyl]pentadecanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.7841 | 78.41% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6665 | 66.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9366 | 93.66% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7525 | 75.25% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5340 | 53.40% |
| CYP3A4 substrate | + | 0.5504 | 55.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7622 | 76.22% |
| CYP3A4 inhibition | - | 0.8799 | 87.99% |
| CYP2C9 inhibition | - | 0.8713 | 87.13% |
| CYP2C19 inhibition | - | 0.7810 | 78.10% |
| CYP2D6 inhibition | - | 0.8700 | 87.00% |
| CYP1A2 inhibition | - | 0.5615 | 56.15% |
| CYP2C8 inhibition | - | 0.6074 | 60.74% |
| CYP inhibitory promiscuity | - | 0.7625 | 76.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6826 | 68.26% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8837 | 88.37% |
| Skin irritation | - | 0.8219 | 82.19% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8604 | 86.04% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6291 | 62.91% |
| skin sensitisation | - | 0.9277 | 92.77% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7418 | 74.18% |
| Acute Oral Toxicity (c) | III | 0.6695 | 66.95% |
| Estrogen receptor binding | + | 0.6193 | 61.93% |
| Androgen receptor binding | - | 0.7535 | 75.35% |
| Thyroid receptor binding | + | 0.5791 | 57.91% |
| Glucocorticoid receptor binding | - | 0.4727 | 47.27% |
| Aromatase binding | + | 0.5867 | 58.67% |
| PPAR gamma | + | 0.6461 | 64.61% |
| Honey bee toxicity | - | 0.9421 | 94.21% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6369 | 63.69% |
| Fish aquatic toxicity | - | 0.8363 | 83.63% |
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 | 99.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.46% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.41% | 99.17% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 91.00% | 95.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.92% | 95.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.43% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.09% | 89.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.04% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.93% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.17% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.38% | 97.79% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.37% | 97.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.15% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.09% | 98.75% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.57% | 96.25% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.41% | 83.10% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.36% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.73% | 98.59% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.71% | 89.63% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.49% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.55% | 94.73% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.11% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46897205 |
| LOTUS | LTS0236386 |
| wikiData | Q105216975 |