Phallacidin, 3-(4-hydroxy-L-leucine)-
| Internal ID | efa5cec7-f88f-4d51-9b9f-e8eb92d7cf39 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-hydroxy-2-[18-hydroxy-28-(2-hydroxy-2-methylpropyl)-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-propan-2-yl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-34-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H50N8O12S/c1-15(2)25-32(52)44-26(27(47)36(55)56)33(53)41-23-14-58-34-19(18-8-6-7-9-20(18)42-34)11-21(29(49)40-22(30(50)43-25)12-37(4,5)57)39-28(48)16(3)38-31(51)24-10-17(46)13-45(24)35(23)54/h6-9,15-17,21-27,42,46-47,57H,10-14H2,1-5H3,(H,38,51)(H,39,48)(H,40,49)(H,41,53)(H,43,50)(H,44,52)(H,55,56) |
| InChI Key | LAVFLHFIXHMDLZ-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C37H50N8O12S |
| Molecular Weight | 830.90 g/mol |
| Exact Mass | 830.32689023 g/mol |
| Topological Polar Surface Area (TPSA) | 334.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -3.02 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 5 |
| 53568-40-4 |
| Phallacidin, 3-(4-hydroxy-L-leucine)- |
| DTXSID901046337 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8763 | 87.63% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.4712 | 47.12% |
| OATP2B1 inhibitior | + | 0.5210 | 52.10% |
| OATP1B1 inhibitior | + | 0.8089 | 80.89% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9043 | 90.43% |
| P-glycoprotein inhibitior | + | 0.7277 | 72.77% |
| P-glycoprotein substrate | + | 0.8234 | 82.34% |
| CYP3A4 substrate | + | 0.7242 | 72.42% |
| CYP2C9 substrate | - | 0.6096 | 60.96% |
| CYP2D6 substrate | - | 0.8274 | 82.74% |
| CYP3A4 inhibition | - | 0.8960 | 89.60% |
| CYP2C9 inhibition | - | 0.7877 | 78.77% |
| CYP2C19 inhibition | - | 0.6602 | 66.02% |
| CYP2D6 inhibition | - | 0.8914 | 89.14% |
| CYP1A2 inhibition | - | 0.7671 | 76.71% |
| CYP2C8 inhibition | + | 0.7031 | 70.31% |
| CYP inhibitory promiscuity | - | 0.7054 | 70.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5721 | 57.21% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9136 | 91.36% |
| Skin irritation | - | 0.7642 | 76.42% |
| Skin corrosion | - | 0.9261 | 92.61% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4160 | 41.60% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8321 | 83.21% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7672 | 76.72% |
| Acute Oral Toxicity (c) | III | 0.5741 | 57.41% |
| Estrogen receptor binding | + | 0.8082 | 80.82% |
| Androgen receptor binding | + | 0.7226 | 72.26% |
| Thyroid receptor binding | + | 0.5754 | 57.54% |
| Glucocorticoid receptor binding | + | 0.6347 | 63.47% |
| Aromatase binding | + | 0.6448 | 64.48% |
| PPAR gamma | + | 0.7851 | 78.51% |
| Honey bee toxicity | - | 0.7297 | 72.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9447 | 94.47% |
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 | 99.74% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.63% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.28% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.23% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 95.84% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.83% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.18% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.63% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.32% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.25% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.89% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.76% | 94.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.69% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.60% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.36% | 97.05% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.36% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.65% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.47% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.16% | 91.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.65% | 88.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.09% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.86% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.61% | 97.64% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.59% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.21% | 99.17% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.33% | 98.57% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.25% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.17% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.59% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.58% | 95.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.20% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 171277 |
| LOTUS | LTS0037118 |
| wikiData | Q104253113 |