N,N'-((1Z,3Z)-1,4-bis(4-hydroxyphenyl)buta-1,3-diene-2,3-diyl)diformamide
| Internal ID | bb2fcd0f-8d2c-468d-97b7-2c308346d37e |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | N-[(1Z,3Z)-3-formamido-1,4-bis(4-hydroxyphenyl)buta-1,3-dien-2-yl]formamide |
| SMILES (Canonical) | C1=CC(=CC=C1C=C(C(=CC2=CC=C(C=C2)O)NC=O)NC=O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1/C=C(\NC=O)/C(=C/C2=CC=C(C=C2)O)/NC=O)O |
| InChI | InChI=1S/C18H16N2O4/c21-11-19-17(9-13-1-5-15(23)6-2-13)18(20-12-22)10-14-3-7-16(24)8-4-14/h1-12,23-24H,(H,19,21)(H,20,22)/b17-9-,18-10- |
| InChI Key | ZNRFBLWRWQGBQX-XFQWXJFMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H16N2O4 |
| Molecular Weight | 324.30 g/mol |
| Exact Mass | 324.11100700 g/mol |
| Topological Polar Surface Area (TPSA) | 98.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| CHEMBL1813657 |
| SCHEMBL15184907 |
| SCHEMBL16288856 |
| Q27136699 |
| N,N'-((1Z,3Z)-1,4-bis(4-hydroxyphenyl)buta-1,3-diene-2,3-diyl)diformamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9792 | 97.92% |
| Caco-2 | - | 0.6255 | 62.55% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7678 | 76.78% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8268 | 82.68% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6740 | 67.40% |
| P-glycoprotein inhibitior | - | 0.9000 | 90.00% |
| P-glycoprotein substrate | - | 0.9432 | 94.32% |
| CYP3A4 substrate | - | 0.6641 | 66.41% |
| CYP2C9 substrate | - | 0.6084 | 60.84% |
| CYP2D6 substrate | - | 0.8064 | 80.64% |
| CYP3A4 inhibition | + | 0.7101 | 71.01% |
| CYP2C9 inhibition | - | 0.6254 | 62.54% |
| CYP2C19 inhibition | - | 0.8925 | 89.25% |
| CYP2D6 inhibition | - | 0.8811 | 88.11% |
| CYP1A2 inhibition | - | 0.5818 | 58.18% |
| CYP2C8 inhibition | - | 0.7451 | 74.51% |
| CYP inhibitory promiscuity | - | 0.7149 | 71.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6053 | 60.53% |
| Carcinogenicity (trinary) | Non-required | 0.4847 | 48.47% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.5815 | 58.15% |
| Skin irritation | - | 0.7704 | 77.04% |
| Skin corrosion | - | 0.9781 | 97.81% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5859 | 58.59% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5410 | 54.10% |
| skin sensitisation | - | 0.8457 | 84.57% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6621 | 66.21% |
| Acute Oral Toxicity (c) | III | 0.5799 | 57.99% |
| Estrogen receptor binding | + | 0.8116 | 81.16% |
| Androgen receptor binding | + | 0.8982 | 89.82% |
| Thyroid receptor binding | - | 0.5339 | 53.39% |
| Glucocorticoid receptor binding | + | 0.8380 | 83.80% |
| Aromatase binding | + | 0.6925 | 69.25% |
| PPAR gamma | + | 0.8355 | 83.55% |
| Honey bee toxicity | - | 0.9255 | 92.55% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.05% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.22% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.78% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.63% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.71% | 94.73% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.56% | 98.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.42% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 80.17% | 90.71% |
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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| There are no matching plants. |
| PubChem | 56671850 |
| LOTUS | LTS0061707 |
| wikiData | Q27136699 |