Viridiofungin A
| Internal ID | 2e586b1d-86cc-4981-9d95-bdfa22410d70 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | 2-[(E)-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid |
| SMILES (Canonical) | CCCCCCCC(=O)CCCCCCC=CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)C(CC(=O)O)(C(=O)O)O |
| SMILES (Isomeric) | CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)C(CC(=O)O)(C(=O)O)O |
| InChI | InChI=1S/C31H45NO10/c1-2-3-4-7-10-13-23(33)14-11-8-5-6-9-12-15-25(31(42,30(40)41)21-27(35)36)28(37)32-26(29(38)39)20-22-16-18-24(34)19-17-22/h12,15-19,25-26,34,42H,2-11,13-14,20-21H2,1H3,(H,32,37)(H,35,36)(H,38,39)(H,40,41)/b15-12+ |
| InChI Key | QSQIZTATOSQHOO-NTCAYCPXSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C31H45NO10 |
| Molecular Weight | 591.70 g/mol |
| Exact Mass | 591.30434663 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 23 |
| 2-[[1,11-Dioxo-2-(1-hydroxy-1,2-dicarboxyethyl)-3-octadecenyl]amino]-3-(4-hydroxyphenyl)propionic acid |
| 2-[(E)-1-[[1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9139 | 91.39% |
| Caco-2 | - | 0.9009 | 90.09% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8058 | 80.58% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.7586 | 75.86% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8660 | 86.60% |
| BSEP inhibitior | + | 0.8926 | 89.26% |
| P-glycoprotein inhibitior | + | 0.6452 | 64.52% |
| P-glycoprotein substrate | + | 0.5455 | 54.55% |
| CYP3A4 substrate | + | 0.5811 | 58.11% |
| CYP2C9 substrate | - | 0.5806 | 58.06% |
| CYP2D6 substrate | - | 0.8559 | 85.59% |
| CYP3A4 inhibition | - | 0.7317 | 73.17% |
| CYP2C9 inhibition | - | 0.8439 | 84.39% |
| CYP2C19 inhibition | - | 0.7024 | 70.24% |
| CYP2D6 inhibition | - | 0.8499 | 84.99% |
| CYP1A2 inhibition | - | 0.7556 | 75.56% |
| CYP2C8 inhibition | + | 0.6851 | 68.51% |
| CYP inhibitory promiscuity | - | 0.8672 | 86.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6319 | 63.19% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9207 | 92.07% |
| Skin irritation | - | 0.7645 | 76.45% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | - | 0.8054 | 80.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4782 | 47.82% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8393 | 83.93% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7836 | 78.36% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8991 | 89.91% |
| Acute Oral Toxicity (c) | III | 0.6829 | 68.29% |
| Estrogen receptor binding | + | 0.7641 | 76.41% |
| Androgen receptor binding | + | 0.6007 | 60.07% |
| Thyroid receptor binding | - | 0.6437 | 64.37% |
| Glucocorticoid receptor binding | + | 0.5538 | 55.38% |
| Aromatase binding | + | 0.5299 | 52.99% |
| PPAR gamma | + | 0.5218 | 52.18% |
| Honey bee toxicity | - | 0.9109 | 91.09% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9635 | 96.35% |
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 | 99.84% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.36% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.62% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.94% | 93.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.18% | 90.20% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.74% | 92.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.69% | 89.63% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.96% | 91.81% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.46% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.68% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.13% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.45% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.83% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.58% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.51% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.45% | 93.04% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.79% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.63% | 95.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.22% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.92% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.36% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.03% | 90.17% |
| CHEMBL1944 | P08473 | Neprilysin | 82.41% | 92.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.40% | 94.73% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.42% | 98.35% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.20% | 96.00% |
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 | 9938450 |
| LOTUS | LTS0105409 |
| wikiData | Q77519063 |