Xanthocillin X monomethyl ether
| Internal ID | 5f984e51-3873-41cd-be88-b0f3b1cbe755 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol |
| SMILES (Canonical) | COC1=CC=C(C=C1)C=C(C(=CC2=CC=C(C=C2)O)[N+]#[C-])[N+]#[C-] |
| SMILES (Isomeric) | COC1=CC=C(C=C1)/C=C(/C(=C/C2=CC=C(C=C2)O)/[N+]#[C-])\[N+]#[C-] |
| InChI | InChI=1S/C19H14N2O2/c1-20-18(12-14-4-8-16(22)9-5-14)19(21-2)13-15-6-10-17(23-3)11-7-15/h4-13,22H,3H3/b18-12-,19-13- |
| InChI Key | NIFGBMKUAMIQJA-BKHHGCLFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H14N2O2 |
| Molecular Weight | 302.30 g/mol |
| Exact Mass | 302.105527694 g/mol |
| Topological Polar Surface Area (TPSA) | 38.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 19559-24-1 |
| BRN 4332417 |
| NIFGBMKUAMIQJA-BKHHGCLFSA-N |
| Phenol, 4-(2,3-diisocyano-4-(4-methoxyphenyl)-1,3-butadienyl)- |
| Xanthocillin-X monomethylether |
| CHEMBL1813660 |
| Ethylene isocyanide, (p-hydroxybenzylidene)(p-methoxybenzylidine)- |
| 4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.5635 | 56.35% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7152 | 71.52% |
| OATP2B1 inhibitior | - | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8928 | 89.28% |
| P-glycoprotein inhibitior | - | 0.7508 | 75.08% |
| P-glycoprotein substrate | - | 0.9364 | 93.64% |
| CYP3A4 substrate | - | 0.5595 | 55.95% |
| CYP2C9 substrate | - | 0.8146 | 81.46% |
| CYP2D6 substrate | - | 0.7893 | 78.93% |
| CYP3A4 inhibition | + | 0.7497 | 74.97% |
| CYP2C9 inhibition | - | 0.8122 | 81.22% |
| CYP2C19 inhibition | - | 0.6772 | 67.72% |
| CYP2D6 inhibition | - | 0.8934 | 89.34% |
| CYP1A2 inhibition | + | 0.8224 | 82.24% |
| CYP2C8 inhibition | + | 0.4530 | 45.30% |
| CYP inhibitory promiscuity | + | 0.6985 | 69.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6343 | 63.43% |
| Carcinogenicity (trinary) | Non-required | 0.3913 | 39.13% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | + | 0.7255 | 72.55% |
| Skin irritation | - | 0.8331 | 83.31% |
| Skin corrosion | - | 0.9667 | 96.67% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6940 | 69.40% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6644 | 66.44% |
| skin sensitisation | - | 0.7582 | 75.82% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5776 | 57.76% |
| Acute Oral Toxicity (c) | III | 0.6606 | 66.06% |
| Estrogen receptor binding | + | 0.9382 | 93.82% |
| Androgen receptor binding | + | 0.8680 | 86.80% |
| Thyroid receptor binding | + | 0.7326 | 73.26% |
| Glucocorticoid receptor binding | + | 0.8258 | 82.58% |
| Aromatase binding | + | 0.7980 | 79.80% |
| PPAR gamma | + | 0.8371 | 83.71% |
| Honey bee toxicity | - | 0.9422 | 94.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8292 | 82.92% |
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 | 94.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.00% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.52% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.13% | 94.73% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 87.86% | 91.23% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.37% | 98.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.83% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.15% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.94% | 93.10% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.03% | 94.97% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.83% | 91.49% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 80.18% | 91.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6441021 |
| LOTUS | LTS0172818 |
| wikiData | Q76386797 |