(2E,8E)-9-(1,3-benzodioxol-5-yl)-N-[(2R)-2-methylbutyl]nona-2,8-dienamide
| Internal ID | 14cdec7a-31c3-4b42-9692-8e584236cf59 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (2E,8E)-9-(1,3-benzodioxol-5-yl)-N-[(2R)-2-methylbutyl]nona-2,8-dienamide |
| SMILES (Canonical) | CCC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2 |
| SMILES (Isomeric) | CC[C@@H](C)CNC(=O)/C=C/CCCC/C=C/C1=CC2=C(C=C1)OCO2 |
| InChI | InChI=1S/C21H29NO3/c1-3-17(2)15-22-21(23)11-9-7-5-4-6-8-10-18-12-13-19-20(14-18)25-16-24-19/h8-14,17H,3-7,15-16H2,1-2H3,(H,22,23)/b10-8+,11-9+/t17-/m1/s1 |
| InChI Key | RZUFSJCGGIKYGP-UTUZZDLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H29NO3 |
| Molecular Weight | 343.50 g/mol |
| Exact Mass | 343.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 47.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2E,8E)-9-(1,3-benzodioxol-5-yl)-N-[(2R)-2-methylbutyl]nona-2,8-dienamide](https://plantaedb.com/storage/docs/compounds/2023/07/2e8e-9-13-benzodioxol-5-yl-n-2r-2-methylbutylnona-28-dienamide.jpg "2D Structure of (2E,8E)-9-(1,3-benzodioxol-5-yl)-N-[(2R)-2-methylbutyl]nona-2,8-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.6481 | 64.81% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6173 | 61.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9754 | 97.54% |
| P-glycoprotein inhibitior | + | 0.7068 | 70.68% |
| P-glycoprotein substrate | - | 0.7226 | 72.26% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6355 | 63.55% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | + | 0.5065 | 50.65% |
| CYP2C9 inhibition | + | 0.6392 | 63.92% |
| CYP2C19 inhibition | + | 0.7513 | 75.13% |
| CYP2D6 inhibition | + | 0.5496 | 54.96% |
| CYP1A2 inhibition | + | 0.7872 | 78.72% |
| CYP2C8 inhibition | - | 0.7943 | 79.43% |
| CYP inhibitory promiscuity | + | 0.8513 | 85.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6090 | 60.90% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9723 | 97.23% |
| Skin irritation | - | 0.7317 | 73.17% |
| Skin corrosion | - | 0.9160 | 91.60% |
| Ames mutagenesis | - | 0.7091 | 70.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8782 | 87.82% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7780 | 77.80% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8709 | 87.09% |
| Acute Oral Toxicity (c) | III | 0.6553 | 65.53% |
| Estrogen receptor binding | + | 0.5993 | 59.93% |
| Androgen receptor binding | + | 0.7965 | 79.65% |
| Thyroid receptor binding | + | 0.5882 | 58.82% |
| Glucocorticoid receptor binding | - | 0.5983 | 59.83% |
| Aromatase binding | - | 0.5147 | 51.47% |
| PPAR gamma | + | 0.6233 | 62.33% |
| Honey bee toxicity | - | 0.9385 | 93.85% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9579 | 95.79% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.57% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.74% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.21% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.78% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.91% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.47% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.73% | 86.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.45% | 92.51% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.00% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.97% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.52% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.09% | 89.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.72% | 89.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.54% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.31% | 89.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.11% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44521561 |
| NPASS | NPC155753 |
| LOTUS | LTS0226196 |
| wikiData | Q105132646 |