1,14-Sperminedihomovanillamide
| Internal ID | 14fb148f-a222-4ef0-97b1-6d213f3cefb3 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2-(4-hydroxy-3-methoxyphenyl)-N-[3-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylamino]butylamino]propyl]acetamide |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CC(=O)NCCCNCCCCNCCCNC(=O)CC2=CC(=C(C=C2)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CC(=O)NCCCNCCCCNCCCNC(=O)CC2=CC(=C(C=C2)O)OC)O |
| InChI | InChI=1S/C28H42N4O6/c1-37-25-17-21(7-9-23(25)33)19-27(35)31-15-5-13-29-11-3-4-12-30-14-6-16-32-28(36)20-22-8-10-24(34)26(18-22)38-2/h7-10,17-18,29-30,33-34H,3-6,11-16,19-20H2,1-2H3,(H,31,35)(H,32,36) |
| InChI Key | XKQYVDZNXRMQNJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H42N4O6 |
| Molecular Weight | 530.70 g/mol |
| Exact Mass | 530.31043507 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 19 |
| CHEMBL2314243 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8339 | 83.39% |
| Caco-2 | - | 0.8341 | 83.41% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8184 | 81.84% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9217 | 92.17% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6982 | 69.82% |
| P-glycoprotein inhibitior | + | 0.7365 | 73.65% |
| P-glycoprotein substrate | + | 0.5925 | 59.25% |
| CYP3A4 substrate | + | 0.5313 | 53.13% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | + | 0.4386 | 43.86% |
| CYP3A4 inhibition | - | 0.5355 | 53.55% |
| CYP2C9 inhibition | - | 0.7608 | 76.08% |
| CYP2C19 inhibition | - | 0.8022 | 80.22% |
| CYP2D6 inhibition | - | 0.7197 | 71.97% |
| CYP1A2 inhibition | - | 0.7959 | 79.59% |
| CYP2C8 inhibition | + | 0.6569 | 65.69% |
| CYP inhibitory promiscuity | - | 0.9032 | 90.32% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7260 | 72.60% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9023 | 90.23% |
| Skin irritation | - | 0.7498 | 74.98% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4531 | 45.31% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6823 | 68.23% |
| skin sensitisation | - | 0.9207 | 92.07% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7598 | 75.98% |
| Acute Oral Toxicity (c) | III | 0.6699 | 66.99% |
| Estrogen receptor binding | + | 0.7238 | 72.38% |
| Androgen receptor binding | + | 0.7019 | 70.19% |
| Thyroid receptor binding | + | 0.5878 | 58.78% |
| Glucocorticoid receptor binding | + | 0.6290 | 62.90% |
| Aromatase binding | + | 0.6824 | 68.24% |
| PPAR gamma | + | 0.6065 | 60.65% |
| Honey bee toxicity | - | 0.9484 | 94.84% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6663 | 66.63% |
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 | 98.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.99% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 94.03% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.32% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.03% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.82% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.42% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.32% | 90.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.57% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.25% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.89% | 85.31% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.85% | 95.50% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.70% | 85.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 24885972 |
| LOTUS | LTS0240488 |
| wikiData | Q105329669 |