Hortiamide
| Internal ID | 43b5424d-1cea-42ff-84f0-247f4869154e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides |
| IUPAC Name | N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23NO2/c1-16(2)13-15-23-19-10-8-17(9-11-19)12-14-21-20(22)18-6-4-3-5-7-18/h3-11,13H,12,14-15H2,1-2H3,(H,21,22) |
| InChI Key | YTMPRFNRITVZFV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H23NO2 |
| Molecular Weight | 309.40 g/mol |
| Exact Mass | 309.172878976 g/mol |
| Topological Polar Surface Area (TPSA) | 38.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| 106055-13-4 |
| orb1680572 |
| CHEMBL5286065 |
| AKOS040763224 |
| F94162 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6462 | 64.62% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6801 | 68.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9360 | 93.60% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.7686 | 76.86% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9388 | 93.88% |
| P-glycoprotein inhibitior | + | 0.7231 | 72.31% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5534 | 55.34% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8076 | 80.76% |
| CYP3A4 inhibition | - | 0.8129 | 81.29% |
| CYP2C9 inhibition | - | 0.5958 | 59.58% |
| CYP2C19 inhibition | - | 0.5677 | 56.77% |
| CYP2D6 inhibition | - | 0.7569 | 75.69% |
| CYP1A2 inhibition | + | 0.6105 | 61.05% |
| CYP2C8 inhibition | + | 0.7452 | 74.52% |
| CYP inhibitory promiscuity | + | 0.7577 | 75.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7538 | 75.38% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.8870 | 88.70% |
| Skin irritation | - | 0.7516 | 75.16% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7758 | 77.58% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8183 | 81.83% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6505 | 65.05% |
| Acute Oral Toxicity (c) | III | 0.6757 | 67.57% |
| Estrogen receptor binding | + | 0.8246 | 82.46% |
| Androgen receptor binding | + | 0.8045 | 80.45% |
| Thyroid receptor binding | + | 0.5165 | 51.65% |
| Glucocorticoid receptor binding | - | 0.5510 | 55.10% |
| Aromatase binding | + | 0.8243 | 82.43% |
| PPAR gamma | + | 0.6635 | 66.35% |
| Honey bee toxicity | - | 0.8850 | 88.50% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8452 | 84.52% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 98.72% | 87.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.15% | 90.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.41% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.68% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.43% | 98.95% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 92.96% | 89.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.85% | 90.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.75% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.48% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.77% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.75% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.65% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.83% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.38% | 91.11% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 86.27% | 93.81% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.68% | 94.62% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.44% | 94.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.53% | 92.51% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.17% | 95.50% |
| CHEMBL240 | Q12809 | HERG | 83.00% | 89.76% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.20% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.59% | 95.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.54% | 92.67% |
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